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

• ChemBase编号: 840175
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: n1(c(nnc1C)SCCNC(=O)c1[nH]nc(c1)CCC)CC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C14H22N6OS/c1-4-6-11-9-12(18-17-11)13(21)15-7-8-22-14-19-16-10(3)20(14)5-2/h9H,4-8H2,1-3H3,(H,15,21)(H,17,18)
• InChIKey: DZIFJXPSEXDPDS-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}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.797794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0267512
• LogD (pH = 7.4): 1.0256525
• Log P: 1.0273516
• 摩尔折射率: 91.1988 cm^3
• 极化性: 33.111504 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.66
• LOG S: -2.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8