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

• ChemBase编号: 789530
• 分子式: C22H22N6OS2
• 平均质量: 450.57968
• 单一同位素质量: 450.12965135
• SMILES: n1(c(c(C(=O)NC(c2nc(sc2)C)C)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C22H22N6OS2/c1-12-9-23-22(27-19(12)18-5-4-8-30-18)28-20(15-6-7-15)16(10-24-28)21(29)25-13(2)17-11-31-14(3)26-17/h4-5,8-11,13,15H,6-7H2,1-3H3,(H,25,29)
• InChIKey: VZLRXAAKCVFGQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.991336
• LogD (pH = 7.4): 3.9921875
• Log P: 3.992199
• 摩尔折射率: 122.2769 cm^3
• 极化性: 46.718445 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: 3.18
• LOG S: -7.5
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6