5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(2-phenylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 338607
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H23N5O/c1-15(17-8-4-3-5-9-17)13-23-22(28)20-12-18(25-26-20)14-27-16(2)24-19-10-6-7-11-21(19)27/h3-12,15H,13-14H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: LUEURMWKQDWXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.621067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7399738
• LogD (pH = 7.4): 3.3480444
• Log P: 3.3931768
• 摩尔折射率: 109.9257 cm^3
• 极化性: 42.541542 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6