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

• ChemBase编号: 696775
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H26N6OS/c1-23-15(20-22-18(23)26-2)11-12-7-9-24(10-8-12)17(25)16-13-5-3-4-6-14(13)19-21-16/h12H,3-11H2,1-2H3,(H,19,21)
• InChIKey: OPTUITQCNGPPPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.335924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8597325
• LogD (pH = 7.4): 1.8601286
• Log P: 1.8601835
• 摩尔折射率: 106.665 cm^3
• 极化性: 38.93469 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4