3-(azepane-1-carbonyl)-N-(2-methoxyethyl)-N-methyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 361634
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCOC)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCOC)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-4-11-25-19-10-9-17(23(2)14-15-27-3)16-18(19)20(22-25)21(26)24-12-7-5-6-8-13-24/h4,17H,1,5-16H2,2-3H3
• InChIKey: WWUSANLYHMDCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-(2-methoxyethyl)-N-methyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-(2-methoxyethyl)-N-methyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(2-methoxyethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3351101
• LogD (pH = 7.4): 1.4008834
• Log P: 2.6025336
• 摩尔折射率: 121.3204 cm^3
• 极化性: 41.647064 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6