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

• ChemBase编号: 582821
• 分子式: C19H27ClN4OS
• 平均质量: 394.96188
• 单一同位素质量: 394.15941018
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N(C)C)C
• InChI: InChI=1S/C19H27ClN4OS/c1-12(2)11-24-16-7-5-13(21-10-14-6-8-17(20)26-14)9-15(16)18(22-24)19(25)23(3)4/h6,8,12-13,21H,5,7,9-11H2,1-4H3
• InChIKey: KLYBGHFMVFINOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[(5-chloro-2-thienyl)methyl]amino}-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95406944
• LogD (pH = 7.4): 2.5423446
• Log P: 3.891975
• 摩尔折射率: 118.2879 cm^3
• 极化性: 40.99171 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5