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

• ChemBase编号: 579608
• 分子式: C17H26ClN5O2
• 平均质量: 367.87364
• 单一同位素质量: 367.17750278
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C)C
• InChI: InChI=1S/C17H26ClN5O2/c1-12-8-14(20-25-12)15-13(16(18)22(4)19-15)9-23-7-5-6-17(24,11-23)10-21(2)3/h8,24H,5-7,9-11H2,1-4H3
• InChIKey: VXGJJVAMKOAULM-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-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6858714
• LogD (pH = 7.4): -0.6581086
• Log P: 1.3624665
• 摩尔折射率: 110.7061 cm^3
• 极化性: 39.043724 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.17
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5