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

• ChemBase编号: 610397
• 分子式: C25H41N5O2S
• 平均质量: 475.69034
• 单一同位素质量: 475.29809658
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCCCCC1)N1CCOCC1)C)N1CCSCC1
• InChI: InChI=1S/C25H41N5O2S/c1-28-22-7-6-20(18-21(22)23(27-28)24(31)29-12-16-33-17-13-29)26-19-25(8-4-2-3-5-9-25)30-10-14-32-15-11-30/h20,26H,2-19H2,1H3
• InChIKey: JINCXTCCHLNCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-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): -1.1544721
• LogD (pH = 7.4): 0.24618
• Log P: 2.5691874
• 摩尔折射率: 147.035 cm^3
• 极化性: 52.311012 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.75
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5