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

• ChemBase编号: 828358
• 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)NC(CO)(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC(CO)(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-4-11-25-18-10-9-16(22-21(2,3)15-26)14-17(18)19(23-25)20(27)24-12-7-5-6-8-13-24/h4,16,22,26H,1,5-15H2,2-3H3
• InChIKey: LEBPTBTVVRDUKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87010473
• LogD (pH = 7.4): 0.35314378
• Log P: 2.273511
• 摩尔折射率: 120.3315 cm^3
• 极化性: 41.57481 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.63
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6