1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-5-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 369074
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)C(C)C
• InChI: InChI=1S/C23H29N5O4/c1-15(2)27(11-12-30-4)22(29)19-14-25-28(16(19)3)23-24-10-9-20(26-23)18-13-17(31-5)7-8-21(18)32-6/h7-10,13-15H,11-12H2,1-6H3
• InChIKey: CZIFGGMTLSIWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-5-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-isopropyl-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-isopropyl-N-(2-methoxyethyl)-5-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): 2.7560253
• LogD (pH = 7.4): 2.7560341
• Log P: 2.7560344
• 摩尔折射率: 122.953 cm^3
• 极化性: 47.293198 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.44
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5