3-(azepane-1-carbonyl)-1-ethyl-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 655469
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(C)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H34N4O/c1-3-28-22-13-12-20(25-17-19-11-7-6-10-18(19)2)16-21(22)23(26-28)24(29)27-14-8-4-5-9-15-27/h6-7,10-11,20,25H,3-5,8-9,12-17H2,1-2H3
• InChIKey: DKMSESJNCIATGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-(2-methylbenzyl)-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): 0.9556758
• LogD (pH = 7.4): 2.0437336
• Log P: 4.129914
• 摩尔折射率: 130.2219 cm^3
• 极化性: 45.109364 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: 3.4
• LOG S: -5.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4