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

• ChemBase编号: 502219
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-28-17-6-4-5-15(11-17)9-10-22-21(27)19-12-16(24-25-19)13-26-14-23-18-7-2-3-8-20(18)26/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,27)(H,24,25)
• InChIKey: KKERGKYTDNQIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.627119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.462235
• LogD (pH = 7.4): 2.7177007
• Log P: 2.747468
• 摩尔折射率: 107.4766 cm^3
• 极化性: 41.441277 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.82
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6