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

• ChemBase编号: 680431
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCO)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCO)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-10-24-18-9-8-16(22(2)13-14-25)15-17(18)19(21-24)20(26)23-11-6-4-5-7-12-23/h3,16,25H,1,4-15H2,2H3
• InChIKey: LXPTZTOZFHAFRZ-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](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl](methyl)amino}ethanol
• 别名: 2-[[1-allyl-3-(1-azepanylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0276991
• LogD (pH = 7.4): 0.6925021
• Log P: 1.9594071
• 摩尔折射率: 116.5692 cm^3
• 极化性: 39.73479 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.29
• LOG S: -3.19
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6