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

• ChemBase编号: 377892
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-2-18-20-7-9-25(18)10-8-21-19(27)16-11-14(23-24-16)12-26-13-22-15-5-3-4-6-17(15)26/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,21,27)(H,23,24)
• InChIKey: QMFOCCNUIMMTPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.623217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34444496
• LogD (pH = 7.4): 1.406217
• Log P: 1.4815267
• 摩尔折射率: 102.6539 cm^3
• 极化性: 39.34306 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.11
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7