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

• ChemBase编号: 749112
• 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)C)C(=O)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)10-14-11-15(20(3)19-14)16(22)18-17(12-21)8-6-4-5-7-9-17/h11,13,21H,4-10,12H2,1-3H3,(H,18,22)
• InChIKey: RJNRIUSTWGVHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4363363
• LogD (pH = 7.4): 2.4364219
• Log P: 2.436423
• 摩尔折射率: 98.9791 cm^3
• 极化性: 33.65272 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: 2.11
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5