N,1-dimethyl-3-(2-methylpropyl)-N-(thian-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 422609
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C1CCSCC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCSCC1)C)C)C
• InChI: InChI=1S/C15H25N3OS/c1-11(2)9-12-10-14(18(4)16-12)15(19)17(3)13-5-7-20-8-6-13/h10-11,13H,5-9H2,1-4H3
• InChIKey: HOBGXUXSKIEHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-(thian-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-(thian-4-yl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-(tetrahydro-2H-thiopyran-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0351686
• LogD (pH = 7.4): 2.0352523
• Log P: 2.0352535
• 摩尔折射率: 96.5318 cm^3
• 极化性: 32.40629 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4