1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 535341
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N(Cc1csc(n1)C)C)OC
• InChI: InChI=1S/C23H24N6O3S/c1-14-19(22(30)28(3)12-16-13-33-15(2)26-16)11-25-29(14)23-24-9-8-20(27-23)18-10-17(31-4)6-7-21(18)32-5/h6-11,13H,12H2,1-5H3
• InChIKey: HCJYQFVNLHRVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)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): 2.6164384
• LogD (pH = 7.4): 2.6174169
• Log P: 2.6174295
• 摩尔折射率: 126.4816 cm^3
• 极化性: 48.375107 Å^3
• 极化表面积: 95.26 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: 2.28
• LOG S: -4.5
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5