2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide

• ChemBase编号: 743587
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(CCc1cn(nc1)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5O/c1-5-17(20(26)23(3)12-11-15-13-21-24(4)14-15)25-18-10-8-7-9-16(18)22-19(25)6-2/h7-10,13-14,17H,5-6,11-12H2,1-4H3
• InChIKey: YXDOGKNQSSSBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.41723
• LogD (pH = 7.4): 2.9428086
• Log P: 2.9574544
• 摩尔折射率: 113.9219 cm^3
• 极化性: 40.51449 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.1
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7