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

• ChemBase编号: 329702
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H21N7O/c1-11-15(12(2)23-22-11)9-20-19(27)17-8-14(24-25-17)10-26-13(3)21-16-6-4-5-7-18(16)26/h4-8H,9-10H2,1-3H3,(H,20,27)(H,22,23)(H,24,25)
• InChIKey: JVKBRTKZXDWTDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.598869
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7186243
• LogD (pH = 7.4): 1.3282902
• Log P: 1.3746583
• 摩尔折射率: 104.1277 cm^3
• 极化性: 39.174076 Å^3
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.77
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 5