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

• ChemBase编号: 467213
• 分子式: C26H43N5OS
• 平均质量: 473.71752
• 单一同位素质量: 473.31883202
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(N2CCCCC2)CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)N1CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H43N5OS/c1-2-31-23-10-9-21(19-22(23)24(28-31)25(32)29-15-17-33-18-16-29)27-20-26(11-5-3-6-12-26)30-13-7-4-8-14-30/h21,27H,2-20H2,1H3
• InChIKey: UWZVOYKTIOBDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7651218
• LogD (pH = 7.4): 0.5828043
• Log P: 3.5502932
• 摩尔折射率: 150.2501 cm^3
• 极化性: 53.455368 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5