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

• ChemBase编号: 460747
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C18H19N7O/c1-12-8-19-17(21-12)10-24(2)18(26)15-7-13(22-23-15)9-25-11-20-14-5-3-4-6-16(14)25/h3-8,11H,9-10H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: HLOWAVRGBDHDOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.484032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.012810092
• LogD (pH = 7.4): 0.8978325
• Log P: 0.9262208
• 摩尔折射率: 98.0284 cm^3
• 极化性: 37.503048 Å^3
• 极化表面积: 95.49 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: 2
• Log P: -0.63
• LOG S: -2.52
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 5