1-[4-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]butan-2-ol

• ChemBase编号: 863760
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2nc(sc2)NC)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1csc(n1)NC)O
• InChI: InChI=1S/C17H25N5OS/c1-3-16(23)11-22-9-14(8-19-22)13-4-6-21(7-5-13)10-15-12-24-17(18-2)20-15/h4,8-9,12,16,23H,3,5-7,10-11H2,1-2H3,(H,18,20)
• InChIKey: FGDZBQHVECQHLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4301684
• LogD (pH = 7.4): 1.571031
• Log P: 1.6490414
• 摩尔折射率: 110.5741 cm^3
• 极化性: 37.069706 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.11
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 7