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

• ChemBase编号: 345835
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCSC)C(=O)N1CCOCC1
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H34N4O2S/c1-15(2)14-24-18-6-5-16(21-7-4-12-27-3)13-17(18)19(22-24)20(25)23-8-10-26-11-9-23/h15-16,21H,4-14H2,1-3H3
• InChIKey: HOUHLOCOAKUZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[3-(methylsulfanyl)propyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-[3-(methylsulfanyl)propyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[3-(methylthio)propyl]-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): -0.9228795
• LogD (pH = 7.4): 0.014342678
• Log P: 2.2743156
• 摩尔折射率: 123.7325 cm^3
• 极化性: 43.034027 Å^3
• 极化表面积: 59.39 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: 1.53
• LOG S: -4.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6