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

• ChemBase编号: 468157
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCSC)C(=O)N1CCCC1
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H32N4OS/c1-14(2)13-23-17-7-6-15(20-8-11-25-3)12-16(17)18(21-23)19(24)22-9-4-5-10-22/h14-15,20H,4-13H2,1-3H3
• InChIKey: XTFFFBAVKDKUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[2-(methylthio)ethyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46613696
• LogD (pH = 7.4): 0.737341
• Log P: 2.6827464
• 摩尔折射率: 117.4876 cm^3
• 极化性: 40.49329 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: 1.65
• LOG S: -4.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5