5-(butan-2-yl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 781705
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nn(c1CCN(C2)C(CC)C)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-4-15(2)25-11-10-20-19(14-25)21(22(27)23-17-8-9-17)24-26(20)13-16-6-5-7-18(12-16)28-3/h5-7,12,15,17H,4,8-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: XQTFERGGGQMRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butan-2-yl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-sec-butyl-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.495694
• LogD (pH = 7.4): 2.2450361
• Log P: 2.8621292
• 摩尔折射率: 122.3831 cm^3
• 极化性: 42.250492 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5