N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 650644
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-13(2)22-15(4)16(14(3)19-22)12-21(6)18(23)17-10-8-7-9-11-20(17)5/h13,17H,7-12H2,1-6H3
• InChIKey: VTCBYYQXGHAWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethylazepane-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6277952
• LogD (pH = 7.4): 1.1458826
• Log P: 2.072101
• 摩尔折射率: 106.6012 cm^3
• 极化性: 36.521137 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4