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

• ChemBase编号: 499952
• 分子式: C24H41N5O2
• 平均质量: 431.61464
• 单一同位素质量: 431.32602558
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H41N5O2/c1-4-29-21-10-9-19(25-18-24(2,3)28-13-15-31-16-14-28)17-20(21)22(26-29)23(30)27-11-7-5-6-8-12-27/h19,25H,4-18H2,1-3H3
• InChIKey: TYLODKFIMDBUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9147375
• LogD (pH = 7.4): 0.15438187
• Log P: 2.3893151
• 摩尔折射率: 136.7187 cm^3
• 极化性: 48.132614 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.31
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5