5-(azepan-1-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 475398
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCCCCC1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCCCCC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H36N4O/c1-17(2)16-26-20-10-9-18(24-11-5-3-4-6-12-24)15-19(20)21(23-26)22(27)25-13-7-8-14-25/h17-18H,3-16H2,1-2H3
• InChIKey: ULOGTVNZZLSFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(azepan-1-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(1-azepanyl)-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30484846
• LogD (pH = 7.4): 1.8297038
• Log P: 3.5683599
• 摩尔折射率: 122.3994 cm^3
• 极化性: 42.227608 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3