N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 717003
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ncc[nH]1)C(=O)NC1CC1
• InChI: InChI=1S/C23H28N6O2/c1-31-18-6-2-16(3-7-18)8-13-29-20-9-12-28(15-21-24-10-11-25-21)14-19(20)22(27-29)23(30)26-17-4-5-17/h2-3,6-7,10-11,17H,4-5,8-9,12-15H2,1H3,(H,24,25)(H,26,30)
• InChIKey: ICTRZVPRQQMCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85458946
• LogD (pH = 7.4): 1.5055106
• Log P: 1.5340546
• 摩尔折射率: 130.3411 cm^3
• 极化性: 44.908356 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.71
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7