5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 359631
• 分子式: C28H24N6O3
• 平均质量: 492.52856
• 单一同位素质量: 492.19098866
• SMILES: n1(c(c(cn1)C(=O)NCc1noc(c1)c1ccccc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C28H24N6O3/c1-36-24-10-6-5-9-21(24)23-13-14-29-28(32-23)34-26(19-11-12-19)22(17-31-34)27(35)30-16-20-15-25(37-33-20)18-7-3-2-4-8-18/h2-10,13-15,17,19H,11-12,16H2,1H3,(H,30,35)
• InChIKey: GFDVOEVVILXCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[(5-phenyl-3-isoxazolyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.208299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.125101
• LogD (pH = 7.4): 4.125108
• Log P: 4.1251082
• 摩尔折射率: 139.1217 cm^3
• 极化性: 54.356094 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.26
• LOG S: -7.5
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7