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

• ChemBase编号: 316252
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-9-25-19-8-7-17(23-12-14-27-15-13-23)16-18(19)20(22-25)21(26)24-10-5-3-4-6-11-24/h2,17H,1,3-16H2
• InChIKey: XDNPAXKCZYWQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-(morpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(morpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-5-(4-morpholinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 极化性: 40.920982 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3963395
• LogD (pH = 7.4): 2.3801863
• Log P: 2.4310086
• 摩尔折射率: 119.3514 cm^3

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.85