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

• ChemBase编号: 468383
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cc(Cl)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)Cl)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H33ClN4O/c1-2-29-22-11-10-20(26-13-12-18-8-7-9-19(25)16-18)17-21(22)23(27-29)24(30)28-14-5-3-4-6-15-28/h7-9,16,20,26H,2-6,10-15,17H2,1H3
• InChIKey: VGJYAXMDOWUISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[2-(3-chlorophenyl)ethyl]-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[2-(3-chlorophenyl)ethyl]-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-[2-(3-chlorophenyl)ethyl]-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): 1.3046212
• LogD (pH = 7.4): 2.1769423
• Log P: 4.509198
• 摩尔折射率: 134.7405 cm^3
• 极化性: 46.97015 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5