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

• ChemBase编号: 690032
• 分子式: C24H39N5O2S
• 平均质量: 461.66376
• 单一同位素质量: 461.28244651
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCOCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H39N5O2S/c1-2-29-21-6-5-19(17-20(21)22(26-29)23(30)27-11-15-32-16-12-27)25-18-24(7-3-4-8-24)28-9-13-31-14-10-28/h19,25H,2-18H2,1H3
• InChIKey: ZZWKTJMXWBDSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(morpholin-4-yl)cyclopentyl]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)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-{[1-(4-morpholinyl)cyclopentyl]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): -1.4333261
• LogD (pH = 7.4): -0.27361107
• Log P: 2.0368578
• 摩尔折射率: 142.5816 cm^3
• 极化性: 50.471355 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: 1.93
• LOG S: -3.94
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5