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

• ChemBase编号: 340992
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c12c(nn(c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1
• InChI: InChI=1S/C26H29N5O3S/c1-16-23(35-15-27-16)9-11-31-21-8-10-30(13-20(21)24(29-31)25(32)28-19-6-7-19)26(33)18-12-17-4-2-3-5-22(17)34-14-18/h2-5,15,18-19H,6-14H2,1H3,(H,28,32)
• InChIKey: PUNNIYODOKPYBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0627456
• LogD (pH = 7.4): 2.0640655
• Log P: 2.0640824
• 摩尔折射率: 144.8231 cm^3
• 极化性: 50.380733 Å^3
• 极化表面积: 89.35 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: 1.69
• LOG S: -6.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6