N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 788535
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1n[nH]cc1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)Cc1n[nH]cc1
• InChI: InChI=1S/C20H21N5O4/c1-25(11-15-6-7-22-24-15)10-14-3-4-16(20(27)23-14)19(26)21-9-13-2-5-17-18(8-13)29-12-28-17/h2-8H,9-12H2,1H3,(H,21,26)(H,22,24)(H,23,27)
• InChIKey: IKHYGDWBCKKYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.16687
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.28196585
• LogD (pH = 7.4): 0.3246528
• Log P: 0.3425833
• 摩尔折射率: 108.0854 cm^3
• 极化性: 40.376404 Å^3
• 极化表面积: 108.58 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: 3
• Log P: -0.19
• LOG S: -3.23
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 7