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

• ChemBase编号: 670915
• 分子式: C26H36N4O2S
• 平均质量: 468.65464
• 单一同位素质量: 468.25589741
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H36N4O2S/c1-2-30-23-9-8-21(18-22(23)24(28-30)25(31)29-12-16-33-17-13-29)27-19-26(10-14-32-15-11-26)20-6-4-3-5-7-20/h3-7,21,27H,2,8-19H2,1H3
• InChIKey: VEZSUNMDCAKAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.39317545
• Log P: 2.891835
• 摩尔折射率: 146.9718 cm^3
• 极化性: 51.81549 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3259983

Provided by Chembridge

• Log P: 1.73
• LOG S: -5.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1