N,1-diethyl-3-(2-methylpropyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 576601
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1CC)CC(C)C)CC1CCCCO1
• InChI: InChI=1S/C18H31N3O2/c1-5-20(13-16-9-7-8-10-23-16)18(22)17-12-15(11-14(3)4)19-21(17)6-2/h12,14,16H,5-11,13H2,1-4H3
• InChIKey: YQLWBVFIQHDGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-3-(2-methylpropyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-diethyl-5-(2-methylpropyl)-N-(oxan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N,1-diethyl-3-isobutyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7592878
• LogD (pH = 7.4): 2.7593658
• Log P: 2.7593668
• 摩尔折射率: 104.4316 cm^3
• 极化性: 35.563137 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7