5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-(quinolin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 578808
• 分子式: C24H19N7O
• 平均质量: 421.45396
• 单一同位素质量: 421.16510826
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(nc1)cccc2)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccnc1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H19N7O/c1-16-20(23(32)28-13-17-11-18-5-2-3-7-21(18)27-12-17)15-29-31(16)24-26-10-8-22(30-24)19-6-4-9-25-14-19/h2-12,14-15H,13H2,1H3,(H,28,32)
• InChIKey: VJQUBZHOQXRTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-(quinolin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-(quinolin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-methyl-1-[4-(3-pyridinyl)-2-pyrimidinyl]-N-(3-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7446697
• LogD (pH = 7.4): 2.7852168
• Log P: 2.7857487
• 摩尔折射率: 121.296 cm^3
• 极化性: 47.68291 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -6.13
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5