N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 642958
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1cn(nc1)C)C1CCCCC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H31N5O/c1-15(2)19-21-10-11-24(19)16(3)20(26)25(18-8-6-5-7-9-18)14-17-12-22-23(4)13-17/h10-13,15-16,18H,5-9,14H2,1-4H3
• InChIKey: JKRJFMKAZOCKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-2-(2-isopropylimidazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: N-cyclohexyl-2-(2-isopropyl-1H-imidazol-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1330333
• LogD (pH = 7.4): 2.9511888
• Log P: 3.0837996
• 摩尔折射率: 114.2759 cm^3
• 极化性: 39.642834 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.15
• LOG S: -3.64
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6