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

• ChemBase编号: 399634
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H34N4O/c1-2-29-23-12-11-20(26-21-15-18-9-5-6-10-19(18)16-21)17-22(23)24(27-29)25(30)28-13-7-3-4-8-14-28/h5-6,9-10,20-21,26H,2-4,7-8,11-17H2,1H3
• InChIKey: WMOUUJWGAZIGOI-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-ethyl-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-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): 0.79652846
• LogD (pH = 7.4): 1.6316835
• Log P: 4.0048094
• 摩尔折射率: 132.9155 cm^3
• 极化性: 46.14371 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3