N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 754309
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1nncn1C1CCCCC1)C)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)9-14-10-16(23(3)22-14)18(25)19-11-17-21-20-12-24(17)15-7-5-4-6-8-15/h10,12-13,15H,4-9,11H2,1-3H3,(H,19,25)
• InChIKey: BHGLHHZHARWBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.252608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7003828
• LogD (pH = 7.4): 1.700579
• Log P: 1.7005817
• 摩尔折射率: 110.2035 cm^3
• 极化性: 36.651756 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6