4-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyrimidine

• ChemBase编号: 824436
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2cc(ncn2)OC)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H19N5O2/c1-13-17(14(2)27-24-13)11-25-8-7-18(23-25)15-5-4-6-16(9-15)19-10-20(26-3)22-12-21-19/h4-10,12H,11H2,1-3H3
• InChIKey: QZVANEMDPUGBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyrimidine
• IUPAC传统名: 4-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)-6-methoxypyrimidine
• 别名: 4-(3-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3999076
• LogD (pH = 7.4): 3.400476
• Log P: 3.4004831
• 摩尔折射率: 113.7266 cm^3
• 极化性: 40.63371 Å^3
• 极化表面积: 78.86 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: 0
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5