N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 856176
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C17H29N3O3/c1-13(2)9-14-10-15(20(4)18-14)16(22)19(3)11-17(12-21)5-7-23-8-6-17/h10,13,21H,5-9,11-12H2,1-4H3
• InChIKey: COMDIWUPULLGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.06259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70152456
• LogD (pH = 7.4): 0.70160866
• Log P: 0.70160973
• 摩尔折射率: 101.545 cm^3
• 极化性: 34.365276 Å^3
• 极化表面积: 67.59 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: -0.34
• LOG S: -2.58
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6