N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 545813
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nn(c(c1)C)C)C(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)c1nn(c(c1)C)C
• InChI: InChI=1S/C18H24N4O/c1-14-11-17(20-21(14)2)18(23)22(16-8-4-3-5-9-16)13-15-7-6-10-19-12-15/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3
• InChIKey: FZYJOTKBZPOZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-cyclohexyl-1,5-dimethyl-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5183256
• LogD (pH = 7.4): 2.5895717
• Log P: 2.5905812
• 摩尔折射率: 102.0808 cm^3
• 极化性: 34.35621 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4