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

• ChemBase编号: 399812
• 分子式: C26H43N5O2S
• 平均质量: 489.71692
• 单一同位素质量: 489.31374664
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(N2CCOCC2)CCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCCCC1)N1CCOCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H43N5O2S/c1-2-31-23-8-7-21(19-22(23)24(28-31)25(32)29-13-17-34-18-14-29)27-20-26(9-5-3-4-6-10-26)30-11-15-33-16-12-30/h21,27H,2-20H2,1H3
• InChIKey: HQQQQYVWGBJGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-3-(4-thiomorpholinylcarbonyl)-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): -0.7974327
• LogD (pH = 7.4): 0.604349
• Log P: 2.9259953
• 摩尔折射率: 151.7836 cm^3
• 极化性: 54.150818 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: 3.05
• LOG S: -4.98
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5