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

• ChemBase编号: 550739
• 分子式: C22H22N6OS2
• 平均质量: 450.57968
• 单一同位素质量: 450.12965135
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(sc1)C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H22N6OS2/c1-12-8-17(13(2)31-12)19-6-7-23-22(27-19)28-20(15-4-5-15)18(10-25-28)21(29)24-9-16-11-30-14(3)26-16/h6-8,10-11,15H,4-5,9H2,1-3H3,(H,24,29)
• InChIKey: RHOVNGHATZOPIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.204028
• LogD (pH = 7.4): 4.2050157
• Log P: 4.2050285
• 摩尔折射率: 123.0703 cm^3
• 极化性: 46.630222 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: 3.16
• LOG S: -7.55
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6