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

• ChemBase编号: 743488
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCC(c2ncncc2)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCC(CC1)c1ccncn1)Cl)C
• InChI: InChI=1S/C18H21ClN6O/c1-12-9-16(23-26-12)17-14(18(19)24(2)22-17)10-25-7-4-13(5-8-25)15-3-6-20-11-21-15/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3
• InChIKey: WLSVERSRUGWALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0057928106
• LogD (pH = 7.4): 1.6905357
• Log P: 2.1221528
• 摩尔折射率: 112.3459 cm^3
• 极化性: 39.098366 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.37
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4