N,1-diethyl-N-(oxan-4-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 724525
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1CC)C(C)C)CC1CCOCC1
• InChI: InChI=1S/C17H29N3O2/c1-5-19(12-14-7-9-22-10-8-14)17(21)16-11-15(13(3)4)18-20(16)6-2/h11,13-14H,5-10,12H2,1-4H3
• InChIKey: NAXXLVUYQDXMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-(oxan-4-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-diethyl-5-isopropyl-N-(oxan-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N,1-diethyl-3-isopropyl-N-(tetrahydro-2H-pyran-4-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): 2.1293252
• LogD (pH = 7.4): 2.1293936
• Log P: 2.1293945
• 摩尔折射率: 100.2943 cm^3
• 极化性: 33.723892 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.02
• LOG S: -2.31
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6