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

• ChemBase编号: 700411
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCCSC)C(=O)N(C)C
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C21H30N4OS/c1-24(2)21(26)20-18-14-17(22-12-7-13-27-3)10-11-19(18)25(23-20)15-16-8-5-4-6-9-16/h4-6,8-9,17,22H,7,10-15H2,1-3H3
• InChIKey: ZSXWAPIISLNEPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22399984
• LogD (pH = 7.4): 0.71491075
• Log P: 2.972986
• 摩尔折射率: 125.5264 cm^3
• 极化性: 43.448612 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7