3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)propanamide

• ChemBase编号: 475178
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N(Cc1n[nH]cc1)C)cccc2
• InChI: InChI=1S/C17H21N5O/c1-3-16-19-14-6-4-5-7-15(14)22(16)11-9-17(23)21(2)12-13-8-10-18-20-13/h4-8,10H,3,9,11-12H2,1-2H3,(H,18,20)
• InChIKey: IHUUREUXGUAIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-ethyl-1,3-benzodiazol-1-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)propanamide
• 别名: 3-(2-ethyl-1H-benzimidazol-1-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.185533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1731611
• LogD (pH = 7.4): 1.7543643
• Log P: 1.7723153
• 摩尔折射率: 89.1102 cm^3
• 极化性: 35.06428 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6