N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 550706
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(c(nnc1CNC(=O)c1[nH]nc2c1CCCC2)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H22N6OS/c1-12-7-3-6-10-15(12)25-16(22-24-19(25)27-2)11-20-18(26)17-13-8-4-5-9-14(13)21-23-17/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,20,26)(H,21,23)
• InChIKey: ZLVIMKYFXGDHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.412656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.024038
• LogD (pH = 7.4): 3.0241158
• Log P: 3.0241585
• 摩尔折射率: 120.034 cm^3
• 极化性: 40.77609 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -6.15
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4