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

• ChemBase编号: 370623
• 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)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H19N7O/c1-2-24-11-19-8-14(24)9-20-18(26)16-7-13(22-23-16)10-25-12-21-15-5-3-4-6-17(15)25/h3-8,11-12H,2,9-10H2,1H3,(H,20,26)(H,22,23)
• InChIKey: RUHSNEARELTMKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.598503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23726955
• LogD (pH = 7.4): 0.9365493
• Log P: 0.9984932
• 摩尔折射率: 98.736 cm^3
• 极化性: 37.497173 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.75
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6