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

• ChemBase编号: 580149
• 分子式: C18H28N4OS2
• 平均质量: 380.57112
• 单一同位素质量: 380.17045354
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCSC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCSC)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H28N4OS2/c1-3-7-22-16-5-4-14(19-6-10-24-2)13-15(16)17(20-22)18(23)21-8-11-25-12-9-21/h3,14,19H,1,4-13H2,2H3
• InChIKey: XZZRSLUUMIWDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-(methylthio)ethyl]-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): -1.0234421
• LogD (pH = 7.4): 0.18152815
• Log P: 2.1250544
• 摩尔折射率: 120.7252 cm^3
• 极化性: 41.55371 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: 1.23
• LOG S: -4.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6