3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 730869
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H39N5O/c1-4-11-29-22-10-9-20(27-16-14-26(15-17-27)19(2)3)18-21(22)23(25-29)24(30)28-12-7-5-6-8-13-28/h4,19-20H,1,5-18H2,2-3H3
• InChIKey: KFYSNBSUFKTHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(4-isopropylpiperazin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-5-(4-isopropyl-1-piperazinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32034078
• LogD (pH = 7.4): 2.0539894
• Log P: 3.2700117
• 摩尔折射率: 135.4944 cm^3
• 极化性: 47.278286 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.22
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4