5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 591108
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C26H31N5O4/c1-26(2)14-17(10-12-35-26)29-24(32)20-15-28-31(23(20)16-5-6-16)25-27-11-9-21(30-25)19-13-18(33-3)7-8-22(19)34-4/h7-9,11,13,15-17H,5-6,10,12,14H2,1-4H3,(H,29,32)
• InChIKey: DQFXCRGKBGIDDC-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-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2,2-dimethyloxan-4-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.596052
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.888051
• LogD (pH = 7.4): 2.8880577
• Log P: 2.888058
• 摩尔折射率: 132.5713 cm^3
• 极化性: 51.36015 Å^3
• 极化表面积: 100.39 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: 1
• Log P: 1.94
• LOG S: -6.32
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5