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

• ChemBase编号: 581244
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H36N4O2/c1-3-29-23-12-11-20(26-14-13-19-9-8-10-21(17-19)31-2)18-22(23)24(27-29)25(30)28-15-6-4-5-7-16-28/h8-10,17,20,26H,3-7,11-16,18H2,1-2H3
• InChIKey: SBDKQRYSQDDSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(3-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(3-methoxyphenyl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-[2-(3-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5407227
• LogD (pH = 7.4): 1.3915716
• Log P: 3.7474823
• 摩尔折射率: 136.3989 cm^3
• 极化性: 47.62516 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5