1-ethyl-N-methyl-3-(2-methylpropyl)-N-(thian-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 762188
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(C1CCSCC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CCSCC1)C)CC(C)C
• InChI: InChI=1S/C16H27N3OS/c1-5-19-15(11-13(17-19)10-12(2)3)16(20)18(4)14-6-8-21-9-7-14/h11-12,14H,5-10H2,1-4H3
• InChIKey: XADHRCUVNMIQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-(thian-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-(thian-4-yl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-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): 2.391982
• LogD (pH = 7.4): 2.3920603
• Log P: 2.3920615
• 摩尔折射率: 101.2804 cm^3
• 极化性: 34.246105 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5