N,3-dimethyl-1-propyl-N-(thian-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 424872
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(C(=O)N(C2CCSCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C1CCSCC1)C)C
• InChI: InChI=1S/C14H23N3OS/c1-4-7-17-10-13(11(2)15-17)14(18)16(3)12-5-8-19-9-6-12/h10,12H,4-9H2,1-3H3
• InChIKey: NKASSXSKOKILCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5623251
• LogD (pH = 7.4): 1.5624573
• Log P: 1.5624591
• 摩尔折射率: 92.1504 cm^3
• 极化性: 30.565868 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: 1.42
• LOG S: -2.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4