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

• ChemBase编号: 327278
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H34N4O/c1-2-13-30-24-12-11-21(27-22-16-19-9-5-6-10-20(19)17-22)18-23(24)25(28-30)26(31)29-14-7-3-4-8-15-29/h2,5-6,9-10,21-22,27H,1,3-4,7-8,11-18H2
• InChIKey: YZURTSINTCOMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1711482
• LogD (pH = 7.4): 2.0081701
• Log P: 4.379251
• 摩尔折射率: 137.3296 cm^3
• 极化性: 47.828033 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5