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

• ChemBase编号: 649905
• 分子式: C21H20N6OS2
• 平均质量: 436.5531
• 单一同位素质量: 436.11400129
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H20N6OS2/c1-12-8-23-21(26-18(12)16-4-3-7-29-16)27-19(14-5-6-14)15(9-24-27)20(28)22-10-17-25-13(2)11-30-17/h3-4,7-9,11,14H,5-6,10H2,1-2H3,(H,22,28)
• InChIKey: ZCOYCAMGPUQYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4232798
• LogD (pH = 7.4): 3.423432
• Log P: 3.4234347
• 摩尔折射率: 117.783 cm^3
• 极化性: 44.88234 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -7.28
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6