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

• ChemBase编号: 685926
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C25H26N6O2S/c1-15-14-34-23(28-15)16(2)30(3)24(32)19-13-27-31(22(19)17-9-10-17)25-26-12-11-20(29-25)18-7-5-6-8-21(18)33-4/h5-8,11-14,16-17H,9-10H2,1-4H3
• InChIKey: IKVKQRPQLGVYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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): 3.767501
• LogD (pH = 7.4): 3.7676325
• Log P: 3.7676342
• 摩尔折射率: 131.7057 cm^3
• 极化性: 50.636177 Å^3
• 极化表面积: 86.03 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: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.82
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6