5-amino-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 841181
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H20N6O/c1-12-23-15-10-13(8-9-16(15)26(12)2)11-22-20(27)18-17(19(21)25-24-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,27)(H3,21,24,25)
• InChIKey: GJTGRJDVIFBZLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3643055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3435998
• LogD (pH = 7.4): 1.9806619
• Log P: 2.002659
• 摩尔折射率: 105.2989 cm^3
• 极化性: 41.35678 Å^3
• 极化表面积: 101.62 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: 3
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.22
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4