3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 483502
• 分子式: C25H34ClN5O
• 平均质量: 456.02336
• 单一同位素质量: 455.24518841
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2cc(Cl)ccc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H34ClN5O/c1-28-23-10-9-21(30-15-13-29(14-16-30)20-8-6-7-19(26)17-20)18-22(23)24(27-28)25(32)31-11-4-2-3-5-12-31/h6-8,17,21H,2-5,9-16,18H2,1H3
• InChIKey: SHSHRYRCGDVDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-5-[4-(3-chlorophenyl)-1-piperazinyl]-1-methyl-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): 2.1481564
• LogD (pH = 7.4): 3.8315005
• Log P: 4.260544
• 摩尔折射率: 142.4676 cm^3
• 极化性: 49.30696 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.8
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3