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

• ChemBase编号: 754492
• 分子式: C24H41N5O2
• 平均质量: 431.61464
• 单一同位素质量: 431.32602558
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(CC1)CCOC)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)CCOC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H41N5O2/c1-3-10-29-22-9-8-20(27-15-13-26(14-16-27)17-18-31-2)19-21(22)23(25-29)24(30)28-11-6-4-5-7-12-28/h20H,3-19H2,1-2H3
• InChIKey: VCWSLWFGOPLNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-[4-(2-methoxyethyl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-[4-(2-methoxyethyl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-5-[4-(2-methoxyethyl)-1-piperazinyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.087177455
• LogD (pH = 7.4): 1.8561168
• Log P: 2.5977337
• 摩尔折射率: 137.4804 cm^3
• 极化性: 48.132595 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.59
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4