3-(azepane-1-carbonyl)-5-(4-ethylpiperazin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 433668
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCN(CC1)CC)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H37N5O/c1-3-11-28-21-10-9-19(26-16-14-25(4-2)15-17-26)18-20(21)22(24-28)23(29)27-12-7-5-6-8-13-27/h3,19H,1,4-18H2,2H3
• InChIKey: SUXSMAXWYSFQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-(4-ethylpiperazin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(4-ethylpiperazin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-5-(4-ethyl-1-piperazinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 极化性: 45.435677 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08440346
• LogD (pH = 7.4): 1.852742
• Log P: 2.8534367
• 摩尔折射率: 131.0756 cm^3

Provided by Chembridge

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.83