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

• ChemBase编号: 560355
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCSC)C(=O)N1CCOCC1
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2S/c1-14(2)13-23-17-5-4-15(20-6-11-26-3)12-16(17)18(21-23)19(24)22-7-9-25-10-8-22/h14-15,20H,4-13H2,1-3H3
• InChIKey: QKMUIKTXMZVWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[2-(methylthio)ethyl]-3-(4-morpholinylcarbonyl)-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): -1.0904279
• LogD (pH = 7.4): 0.11307703
• Log P: 2.0584483
• 摩尔折射率: 119.0211 cm^3
• 极化性: 41.195927 Å^3
• 极化表面积: 59.39 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: 1.18
• LOG S: -3.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5