3-(4-methylpiperazine-1-carbonyl)-N-[2-(methylsulfanyl)ethyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 779626
• 分子式: C19H33N5OS
• 平均质量: 379.56322
• 单一同位素质量: 379.2405817
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCSC)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCSC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H33N5OS/c1-4-8-24-17-6-5-15(20-7-13-26-3)14-16(17)18(21-24)19(25)23-11-9-22(2)10-12-23/h15,20H,4-14H2,1-3H3
• InChIKey: PLWVBZRRZZKYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-[2-(methylsulfanyl)ethyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-[2-(methylsulfanyl)ethyl]-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-[(4-methyl-1-piperazinyl)carbonyl]-N-[2-(methylthio)ethyl]-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): -2.5778713
• LogD (pH = 7.4): -0.25915727
• Log P: 1.7590957
• 摩尔折射率: 121.5251 cm^3
• 极化性: 42.021076 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.31
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4