1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 744557
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H28N4/c1-16-6-3-4-7-19(16)24-11-5-10-23(12-13-24)15-18-14-21-22(2)20(18)17-8-9-17/h3-4,6-7,14,17H,5,8-13,15H2,1-2H3
• InChIKey: FOENNCDNEUHXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2902659
• LogD (pH = 7.4): 2.0108135
• Log P: 3.2774541
• 摩尔折射率: 112.3024 cm^3
• 极化性: 37.97219 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.15
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4