2-(4-{1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-ol

• ChemBase编号: 633828
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(n2ncc(c2)C2=CCN(CC2)CCO)nc(cs1)c1ccc(cc1)OC
• Canonical SMILES: OCCN1CCC(=CC1)c1cnn(c1)c1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H22N4O2S/c1-26-18-4-2-16(3-5-18)19-14-27-20(22-19)24-13-17(12-21-24)15-6-8-23(9-7-15)10-11-25/h2-6,12-14,25H,7-11H2,1H3
• InChIKey: IGEQBNSXSRCTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl}-3,6-dihydro-2H-pyridin-1-yl)ethanol
• 别名: 2-[4-{1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-4-yl}-3,6-dihydropyridin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58733505
• LogD (pH = 7.4): 2.338589
• Log P: 2.9645836
• 摩尔折射率: 108.0328 cm^3
• 极化性: 42.120045 Å^3
• 极化表面积: 63.41 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: 3.28
• LOG S: -3.78
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6