2-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 390462
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CC(O)c2c(C1)cccc2)Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-11-7-15(21-25-11)17-14(18(19)22(2)20-17)9-23-8-12-5-3-4-6-13(12)16(24)10-23/h3-7,16,24H,8-10H2,1-2H3
• InChIKey: HOCPVWQLJZEFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.342843
• LogD (pH = 7.4): 2.423731
• Log P: 2.4899561
• 摩尔折射率: 108.4236 cm^3
• 极化性: 37.886166 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.14
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 3