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

• ChemBase编号: 511483
• 分子式: C20H18N6OS
• 平均质量: 390.46152
• 单一同位素质量: 390.12628023
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)NCCc1ccncc1
• InChI: InChI=1S/C20H18N6OS/c1-14-16(19(27)22-10-6-15-4-8-21-9-5-15)13-24-26(14)20-23-11-7-17(25-20)18-3-2-12-28-18/h2-5,7-9,11-13H,6,10H2,1H3,(H,22,27)
• InChIKey: UUEBPOULSQYQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.577599
• LogD (pH = 7.4): 2.6921668
• Log P: 2.6939032
• 摩尔折射率: 109.0196 cm^3
• 极化性: 41.552074 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: 2.32
• LOG S: -6.01
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6