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

• ChemBase编号: 405790
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H32N4O/c1-2-11-25-19-10-9-17(23-12-7-8-13-23)16-18(19)20(22-25)21(26)24-14-5-3-4-6-15-24/h2,17H,1,3-16H2
• InChIKey: HOXHQJRMBKQESL-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-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-5-(1-pyrrolidinyl)-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): -0.024010537
• LogD (pH = 7.4): 1.6556716
• Log P: 3.0553067
• 摩尔折射率: 117.8179 cm^3
• 极化性: 40.22453 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: 2.44
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4