5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 790001
• 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)NCc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H23N5O/c1-14-8-15(2)18(16(3)9-14)11-23-22(28)20-10-17(25-26-20)12-27-13-24-19-6-4-5-7-21(19)27/h4-10,13H,11-12H2,1-3H3,(H,23,28)(H,25,26)
• InChIKey: ZUGQSJQGZZTGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(mesitylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.604143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8715007
• LogD (pH = 7.4): 4.1257067
• Log P: 4.156742
• 摩尔折射率: 111.382 cm^3
• 极化性: 42.38496 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5