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

• ChemBase编号: 334818
• 分子式: C23H22N6O2S
• 平均质量: 446.52478
• 单一同位素质量: 446.15249497
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C23H22N6O2S/c1-28(14-20-24-11-12-32-20)22(30)17-13-26-29(21(17)15-7-8-15)23-25-10-9-18(27-23)16-5-3-4-6-19(16)31-2/h3-6,9-13,15H,7-8,14H2,1-2H3
• InChIKey: QMRRKZSARXWESY-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-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-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): 3.0672994
• LogD (pH = 7.4): 3.0674973
• Log P: 3.0674999
• 摩尔折射率: 122.6203 cm^3
• 极化性: 47.041 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: 2.17
• LOG S: -4.62
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6