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

• ChemBase编号: 851879
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cn(nc1)Cc1ccccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnn(c2)Cc2ccccc2)nnc1C
• InChI: InChI=1S/C18H22N6OS/c1-3-24-14(2)21-22-18(24)26-10-9-19-17(25)16-11-20-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,19,25)
• InChIKey: WOHNVTDBOAHVTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.402877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6785609
• LogD (pH = 7.4): 1.6790187
• Log P: 1.679025
• 摩尔折射率: 117.3305 cm^3
• 极化性: 38.991135 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: 2.14
• LOG S: -3.73
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8