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

• ChemBase编号: 750497
• 分子式: C25H26N6O4
• 平均质量: 474.51174
• 单一同位素质量: 474.20155334
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(C(c1nocc1)C)C)OC
• InChI: InChI=1S/C25H26N6O4/c1-15(20-10-12-35-29-20)30(2)24(32)19-14-27-31(23(19)16-5-6-16)25-26-11-9-21(28-25)18-13-17(33-3)7-8-22(18)34-4/h7-16H,5-6H2,1-4H3
• InChIKey: JTOAAQMWGPCNGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.192644
• LogD (pH = 7.4): 3.1926508
• Log P: 3.1926508
• 摩尔折射率: 129.9618 cm^3
• 极化性: 49.618057 Å^3
• 极化表面积: 108.4 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: 9
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.55
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6