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

• ChemBase编号: 676909
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCN(C2)C(C)C)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-14(2)24-10-9-19-18(13-24)20(21(26)22-16-7-8-16)23-25(19)12-15-5-4-6-17(11-15)27-3/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: ZPOJOPIGIRANQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-isopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-isopropyl-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: 14.213342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26983953
• LogD (pH = 7.4): 1.9380589
• Log P: 2.3396068
• 摩尔折射率: 117.8591 cm^3
• 极化性: 40.4098 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4