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

• ChemBase编号: 605732
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cccnc1)C(=O)NC1CC1
• InChI: InChI=1S/C24H27N5O2/c1-31-20-6-2-4-17(12-20)15-29-22-9-11-28(14-18-5-3-10-25-13-18)16-21(22)23(27-29)24(30)26-19-7-8-19/h2-6,10,12-13,19H,7-9,11,14-16H2,1H3,(H,26,30)
• InChIKey: ZDTHRCAITQLIAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9090099
• LogD (pH = 7.4): 2.0042186
• Log P: 2.0730245
• 摩尔折射率: 131.1474 cm^3
• 极化性: 45.41913 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6