1-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 321810
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCSC)C(=O)NCc1sccc1
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H24N4OS2/c1-21-15-6-5-12(18-7-9-23-2)10-14(15)16(20-21)17(22)19-11-13-4-3-8-24-13/h3-4,8,12,18H,5-7,9-11H2,1-2H3,(H,19,22)
• InChIKey: VKTRWJREAVTABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-{[2-(methylthio)ethyl]amino}-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7030046
• LogD (pH = 7.4): 0.49874726
• Log P: 2.446324
• 摩尔折射率: 112.8082 cm^3
• 极化性: 38.432236 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -5.16
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6