N-[(1-hydroxycyclohexyl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 643215
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C16H27N3O2/c1-12(2)9-13-10-14(19(3)18-13)15(20)17-11-16(21)7-5-4-6-8-16/h10,12,21H,4-9,11H2,1-3H3,(H,17,20)
• InChIKey: JLVHHFAUHKFQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.101914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9917667
• LogD (pH = 7.4): 1.9918532
• Log P: 1.9918543
• 摩尔折射率: 94.3781 cm^3
• 极化性: 31.814812 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.55
• LOG S: -2.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5