N-cyclohexyl-1-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 769543
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)23-14-17(12-21-23)19(24)22(18-8-4-3-5-9-18)13-16-7-6-10-20-11-16/h6-7,10-12,14-15,18H,3-5,8-9,13H2,1-2H3
• InChIKey: SYJUHSMEXJNALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-isopropyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-cyclohexyl-1-isopropyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7062879
• LogD (pH = 7.4): 2.777543
• Log P: 2.7785525
• 摩尔折射率: 106.4705 cm^3
• 极化性: 36.27147 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5