N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 848585
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccnn1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N6O3/c1-4-23-21(29)20-17-14-27(22(30)19-8-10-24-26(19)2)11-9-18(17)28(25-20)13-15-6-5-7-16(12-15)31-3/h5-8,10,12H,4,9,11,13-14H2,1-3H3,(H,23,29)
• InChIKey: MSVIRSUYMQESNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88638186
• LogD (pH = 7.4): 0.88639694
• Log P: 0.88639724
• 摩尔折射率: 139.9517 cm^3
• 极化性: 43.373516 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -5.5
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4