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

• ChemBase编号: 767504
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCSC)C(=O)N(C)C
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C20H28N4OS/c1-23(2)20(25)19-17-13-16(21-11-12-26-3)9-10-18(17)24(22-19)14-15-7-5-4-6-8-15/h4-8,16,21H,9-14H2,1-3H3
• InChIKey: KMLDFSFCEKECPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[2-(methylthio)ethyl]amino}-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): -0.3913402
• LogD (pH = 7.4): 0.81377393
• Log P: 2.7571187
• 摩尔折射率: 120.815 cm^3
• 极化性: 41.606556 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.13
• LOG S: -4.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6