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

• ChemBase编号: 506500
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H32N4OS/c1-2-13-27-21-10-9-18(24-12-11-19-8-7-16-29-19)17-20(21)22(25-27)23(28)26-14-5-3-4-6-15-26/h2,7-8,16,18,24H,1,3-6,9-15,17H2
• InChIKey: XXLARGSAFGUNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[2-(2-thienyl)ethyl]-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): 0.9893861
• LogD (pH = 7.4): 1.8756804
• Log P: 4.1924767
• 摩尔折射率: 131.3501 cm^3
• 极化性: 45.434837 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: 3.22
• LOG S: -5.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7