N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 559440
• 分子式: C27H45N5O3
• 平均质量: 487.6779
• 单一同位素质量: 487.35224033
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(N2CCOCC2)CCCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCCCCC1)N1CCOCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H45N5O3/c1-2-11-32-24-8-7-22(20-23(24)25(29-32)26(33)30-12-16-34-17-13-30)28-21-27(9-5-3-4-6-10-27)31-14-18-35-19-15-31/h22,28H,2-21H2,1H3
• InChIKey: KWGZFUGLALINHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(4-morpholinylcarbonyl)-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8545501
• LogD (pH = 7.4): 0.5473411
• Log P: 2.8688583
• 摩尔折射率: 150.022 cm^3
• 极化性: 53.627647 Å^3
• 极化表面积: 71.86 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: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.1
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5