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

• ChemBase编号: 680650
• 分子式: C22H22N6OS
• 平均质量: 418.51468
• 单一同位素质量: 418.15758035
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)NCCc1ccccn1
• InChI: InChI=1S/C22H22N6OS/c1-15(2)20-17(21(29)24-11-8-16-6-3-4-10-23-16)14-26-28(20)22-25-12-9-18(27-22)19-7-5-13-30-19/h3-7,9-10,12-15H,8,11H2,1-2H3,(H,24,29)
• InChIKey: JVDYGBQCSGRJMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5672178
• LogD (pH = 7.4): 3.6106367
• Log P: 3.611222
• 摩尔折射率: 117.4374 cm^3
• 极化性: 45.2332 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.77
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6