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

• ChemBase编号: 617690
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-15-7-8-16(2)17(11-15)9-10-23-22(28)20-12-18(25-26-20)13-27-14-24-19-5-3-4-6-21(19)27/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: NJFYINQREYVOBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.627118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.646749
• LogD (pH = 7.4): 3.9022148
• Log P: 3.931982
• 摩尔折射率: 111.0958 cm^3
• 极化性: 42.465183 Å^3
• 极化表面积: 75.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 75.6 Å^2