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

• ChemBase编号: 850564
• 分子式: C21H20N6O2S
• 平均质量: 420.4875
• 单一同位素质量: 420.13684491
• SMILES: n1(c(c(cn1)C(=O)NCc1onc(c1)C)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H20N6O2S/c1-12-9-23-21(25-18(12)17-4-3-7-30-17)27-19(14-5-6-14)16(11-24-27)20(28)22-10-15-8-13(2)26-29-15/h3-4,7-9,11,14H,5-6,10H2,1-2H3,(H,22,28)
• InChIKey: QOKWFBSDJYHNMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9760106
• LogD (pH = 7.4): 2.976021
• Log P: 2.976022
• 摩尔折射率: 114.5671 cm^3
• 极化性: 43.096916 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.82
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6