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

• ChemBase编号: 341982
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1(O)CCCCC1)CC(C)C
• InChI: InChI=1S/C17H29N3O2/c1-4-20-15(11-14(19-20)10-13(2)3)16(21)18-12-17(22)8-6-5-7-9-17/h11,13,22H,4-10,12H2,1-3H3,(H,18,21)
• InChIKey: PIBFUIPRUHZVRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3485804
• LogD (pH = 7.4): 2.3486612
• Log P: 2.3486624
• 摩尔折射率: 99.1267 cm^3
• 极化性: 33.652588 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.08
• LOG S: -3.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6