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

• ChemBase编号: 856816
• 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)NCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-14-8-9-15(2)17(10-14)12-23-22(28)20-11-18(25-26-20)13-27-16(3)24-19-6-4-5-7-21(19)27/h4-11H,12-13H2,1-3H3,(H,23,28)(H,25,26)
• InChIKey: XMXCJSRUARCSPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.599334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1131785
• LogD (pH = 7.4): 3.720077
• Log P: 3.7663856
• 摩尔折射率: 110.7815 cm^3
• 极化性: 42.382114 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: 2.98
• LOG S: -4.47
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5