(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 855372
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C18H25ClN4O2/c1-4-6-18(12-24)7-5-8-23(11-18)10-14-16(20-22(3)17(14)19)15-9-13(2)25-21-15/h4,9,24H,1,5-8,10-12H2,2-3H3
• InChIKey: NVUIPVYMYIEYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: (3-allyl-1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24259456
• LogD (pH = 7.4): 1.9785815
• Log P: 2.5423088
• 摩尔折射率: 111.3264 cm^3
• 极化性: 39.10967 Å^3
• 极化表面积: 67.32 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: 1.66
• LOG S: -2.27
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6