1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 697297
• 分子式: C24H20N6O2
• 平均质量: 424.4546
• 单一同位素质量: 424.16477391
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H20N6O2/c1-16-19(14-27-30(16)24-26-12-10-21(28-24)22-9-5-13-32-22)23(31)29(2)15-17-6-3-8-20-18(17)7-4-11-25-20/h3-14H,15H2,1-2H3
• InChIKey: JORDMEGQABPBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N,5-dimethyl-N-(5-quinolinylmethyl)-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): 3.2692513
• LogD (pH = 7.4): 3.2871108
• Log P: 3.2873437
• 摩尔折射率: 120.7405 cm^3
• 极化性: 47.281693 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 2.95
• LOG S: -4.71
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5