N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 583132
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H20N6O2/c1-13-15(12-23-26(13)18-6-4-5-9-21-18)19(27)22-11-14-7-8-16-17(10-14)25(3)20(28)24(16)2/h4-10,12H,11H2,1-3H3,(H,22,27)
• InChIKey: OOTXIIDUKOAZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5834875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6963127
• LogD (pH = 7.4): 1.6963617
• Log P: 1.6963626
• 摩尔折射率: 106.4823 cm^3
• 极化性: 39.0061 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 4