N-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 757922
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c1-16-23-19-6-3-4-7-20(19)25(16)15-21(27)24(2)14-17-8-10-18(11-9-17)26-13-5-12-22-26/h3-13H,14-15H2,1-2H3
• InChIKey: HRUQBFTUCBCVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-benzodiazol-1-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-methyl-1H-benzimidazol-1-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8966054
• LogD (pH = 7.4): 2.514444
• Log P: 2.5349293
• 摩尔折射率: 104.9804 cm^3
• 极化性: 41.679993 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5