N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 325418
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)CCc1ccccn1
• InChI: InChI=1S/C21H20N6OS/c1-15-17(20(28)26(2)12-9-16-6-3-4-10-22-16)14-24-27(15)21-23-11-8-18(25-21)19-7-5-13-29-19/h3-8,10-11,13-14H,9,12H2,1-2H3
• InChIKey: UMNJLBAZBBXGGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.903421
• LogD (pH = 7.4): 2.946818
• Log P: 2.9474027
• 摩尔折射率: 113.3385 cm^3
• 极化性: 43.393105 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 2.21
• LOG S: -5.44
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6