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

• ChemBase编号: 821121
• 分子式: C19H32N4OS2
• 平均质量: 396.61358
• 单一同位素质量: 396.20175366
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCCSC)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCCSC)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H32N4OS2/c1-3-8-23-17-6-5-15(20-7-4-11-25-2)14-16(17)18(21-23)19(24)22-9-12-26-13-10-22/h15,20H,3-14H2,1-2H3
• InChIKey: SEBLSGJSKPDIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(methylsulfanyl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[3-(methylthio)propyl]-1-propyl-3-(4-thiomorpholinylcarbonyl)-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): -0.7082079
• LogD (pH = 7.4): 0.22889455
• Log P: 2.489002
• 摩尔折射率: 125.5465 cm^3
• 极化性: 43.55684 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5