5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 725841
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H21N5O/c1-25(12-11-16-7-3-2-4-8-16)21(27)19-13-17(23-24-19)14-26-15-22-18-9-5-6-10-20(18)26/h2-10,13,15H,11-12,14H2,1H3,(H,23,24)
• InChIKey: IPPOUOIYMMKGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.520198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.843701
• LogD (pH = 7.4): 3.119909
• Log P: 3.1288154
• 摩尔折射率: 105.9101 cm^3
• 极化性: 40.778442 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.65
• LOG S: -4.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6