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

• ChemBase编号: 790897
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCSC)C(=O)NC
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2CC)C(=O)NC
• InChI: InChI=1S/C15H26N4OS/c1-4-19-13-7-6-11(17-8-5-9-21-3)10-12(13)14(18-19)15(20)16-2/h11,17H,4-10H2,1-3H3,(H,16,20)
• InChIKey: SMZUBWNTURCJPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.8156323
• LogD (pH = 7.4): -0.87907344
• Log P: 1.3816448
• 摩尔折射率: 100.7657 cm^3
• 极化性: 33.859177 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
• Acid pKa: 14.187373
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.34
• LOG S: -3.84
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4