N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 418534
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c12c(nn(c1CCN(C(=O)C1c3c(C(=O)C1)cccc3)C2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C1CC(=O)c2c1cccc2)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C26H27N5O3S/c1-15-23(35-14-27-15)9-11-31-21-8-10-30(13-20(21)24(29-31)25(33)28-16-6-7-16)26(34)19-12-22(32)18-5-3-2-4-17(18)19/h2-5,14,16,19H,6-13H2,1H3,(H,28,33)
• InChIKey: KRUIDSWRFYUXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(3-oxo-1,2-dihydroindene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4433625
• LogD (pH = 7.4): 1.4446822
• Log P: 1.4446993
• 摩尔折射率: 144.271 cm^3
• 极化性: 49.761547 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.96
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6