N-cyclopropyl-5-[2-(2-methoxyphenoxy)acetyl]-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: 687406
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1c(OC)cccc1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1
• InChI: InChI=1S/C25H29N5O4S/c1-16-22(35-15-26-16)10-12-30-19-9-11-29(13-18(19)24(28-30)25(32)27-17-7-8-17)23(31)14-34-21-6-4-3-5-20(21)33-2/h3-6,15,17H,7-14H2,1-2H3,(H,27,32)
• InChIKey: TWCBXKUVZGEFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(2-methoxyphenoxy)acetyl]-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-[2-(2-methoxyphenoxy)acetyl]-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-[(2-methoxyphenoxy)acetyl]-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: 14.103845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5199485
• LogD (pH = 7.4): 1.5212684
• Log P: 1.5212854
• 摩尔折射率: 143.3744 cm^3
• 极化性: 49.976875 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.53
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8