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

• ChemBase编号: 463199
• 分子式: C17H19FN6OS
• 平均质量: 374.4357632
• 单一同位素质量: 374.13250848
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2c[nH]nc2c2cccc(c2)F)nnc1C
• InChI: InChI=1S/C17H19FN6OS/c1-3-24-11(2)21-23-17(24)26-8-7-19-16(25)14-10-20-22-15(14)12-5-4-6-13(18)9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,19,25)(H,20,22)
• InChIKey: MXMHTMXCAXGXCZ-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-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 102.4825 cm^3
• 极化性: 38.25486 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.691766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0061502
• LogD (pH = 7.4): 2.0044513
• Log P: 2.0066535