3-(4-methylpiperazine-1-carbonyl)-N-[3-(methylsulfanyl)propyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 492572
• 分子式: C20H35N5OS
• 平均质量: 393.5898
• 单一同位素质量: 393.25623177
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCCSC)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCCSC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H35N5OS/c1-4-9-25-18-7-6-16(21-8-5-14-27-3)15-17(18)19(22-25)20(26)24-12-10-23(2)11-13-24/h16,21H,4-15H2,1-3H3
• InChIKey: CKETVQAGOXNKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-[3-(methylsulfanyl)propyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-[3-(methylsulfanyl)propyl]-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-[(4-methyl-1-piperazinyl)carbonyl]-N-[3-(methylthio)propyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.41031
• LogD (pH = 7.4): -0.357883
• Log P: 1.9749628
• 摩尔折射率: 126.2365 cm^3
• 极化性: 43.861305 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.71
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5