N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 791836
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C15H24N6OS/c1-5-8-21-11(3)13(10-17-21)14(22)16-7-9-23-15-19-18-12(4)20(15)6-2/h10H,5-9H2,1-4H3,(H,16,22)
• InChIKey: MRCQMMQRLXKXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.75961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0329467
• LogD (pH = 7.4): 1.0334371
• Log P: 1.0334436
• 摩尔折射率: 107.1402 cm^3
• 极化性: 34.867325 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.4
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8