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

• ChemBase编号: 621458
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C24H27N5O2/c1-31-20-7-4-5-17(13-20)14-29-22-10-12-28(15-19-6-2-3-11-25-19)16-21(22)23(27-29)24(30)26-18-8-9-18/h2-7,11,13,18H,8-10,12,14-16H2,1H3,(H,26,30)
• InChIKey: FLVPEDROMNBULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(pyridin-2-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-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 130.6252 cm^3
• 极化性: 45.419968 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
• Acid pKa: 14.21332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6212915
• LogD (pH = 7.4): 2.1414716
• Log P: 2.1544964

Provided by Chembridge

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.8