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

• ChemBase编号: 648509
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCSC)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCSC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H34N4OS/c1-3-12-25-19-10-9-17(22-11-8-15-27-2)16-18(19)20(23-25)21(26)24-13-6-4-5-7-14-24/h3,17,22H,1,4-16H2,2H3
• InChIKey: VMMZGRICIUKDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[3-(methylsulfanyl)propyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[3-(methylsulfanyl)propyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[3-(methylthio)propyl]-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): 0.07769166
• LogD (pH = 7.4): 1.0164412
• Log P: 3.2746975
• 摩尔折射率: 126.8195 cm^3
• 极化性: 44.013874 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: 2.44
• LOG S: -5.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7