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

• ChemBase编号: 476818
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H39N5O2/c1-2-10-28-21-8-7-19(24-9-13-26-14-16-30-17-15-26)18-20(21)22(25-28)23(29)27-11-5-3-4-6-12-27/h19,24H,2-18H2,1H3
• InChIKey: GJXMFCXIOCEGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[2-(morpholin-4-yl)ethyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[2-(morpholin-4-yl)ethyl]-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-[2-(4-morpholinyl)ethyl]-1-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): -0.963429
• LogD (pH = 7.4): 0.28522637
• Log P: 2.2146857
• 摩尔折射率: 132.1857 cm^3
• 极化性: 46.292473 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.98
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5