N-[3-(methylsulfanyl)propyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 314155
• 分子式: C19H30N4OS2
• 平均质量: 394.5977
• 单一同位素质量: 394.1861036
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCSC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCSC)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS2/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/h3,15,20H,1,4-14H2,2H3
• InChIKey: SKXDXPOHIOQURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(methylsulfanyl)propyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[3-(methylthio)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): -0.8560831
• LogD (pH = 7.4): 0.08267644
• Log P: 2.3409214
• 摩尔折射率: 125.4366 cm^3
• 极化性: 43.3938 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: 1.58
• LOG S: -5.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7