3-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 551394
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(CO)(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(CO)(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H36N4O2/c1-4-11-26-19-10-9-17(23-15-22(2,3)16-27)14-18(19)20(24-26)21(28)25-12-7-5-6-8-13-25/h4,17,23,27H,1,5-16H2,2-3H3
• InChIKey: ZCELRIWDDCAQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-{[1-allyl-3-(1-azepanylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56153065
• LogD (pH = 7.4): 0.5510619
• Log P: 2.607994
• 摩尔折射率: 124.8992 cm^3
• 极化性: 43.41535 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.8
• LOG S: -4.2
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7