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

• ChemBase编号: 506289
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C23H22N6O3/c1-28(14-17-9-11-32-27-17)22(30)19-13-25-29(21(19)15-6-7-15)23-24-10-8-20(26-23)16-4-3-5-18(12-16)31-2/h3-5,8-13,15H,6-7,14H2,1-2H3
• InChIKey: QRJHYZSOXIPAFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.781551
• LogD (pH = 7.4): 2.7815578
• Log P: 2.7815578
• 摩尔折射率: 119.0047 cm^3
• 极化性: 45.245552 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.36
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6