1-({[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 612775
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H34N4O2S/c1-2-25-18-7-6-16(22-15-21(27)8-4-3-5-9-21)14-17(18)19(23-25)20(26)24-10-12-28-13-11-24/h16,22,27H,2-15H2,1H3
• InChIKey: HQQBQJNUNMXBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1876738
• LogD (pH = 7.4): -0.12538826
• Log P: 1.9911805
• 摩尔折射率: 126.3813 cm^3
• 极化性: 44.07889 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -5.01
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4