N,N-dimethyl-1-(2-methylpropyl)-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 442290
• 分子式: C18H32N4OS
• 平均质量: 352.53788
• 单一同位素质量: 352.22968266
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCSC)C(=O)N(C)C
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C18H32N4OS/c1-13(2)12-22-16-8-7-14(19-9-6-10-24-5)11-15(16)17(20-22)18(23)21(3)4/h13-14,19H,6-12H2,1-5H3
• InChIKey: LCGPSSJSOVZWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(2-methylpropyl)-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-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: 1
• LogD (pH = 5.5): -0.70439124
• LogD (pH = 7.4): 0.23273236
• Log P: 2.492816
• 摩尔折射率: 114.658 cm^3
• 极化性: 39.37931 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.37
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4