N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 650157
• 分子式: C23H29FN6O2
• 平均质量: 440.5137632
• 单一同位素质量: 440.23360242
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)COC)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C23H29FN6O2/c1-5-29(6-2)14-13-28(3)22(31)18-15-26-30(21(18)16-32-4)23-25-12-11-20(27-23)17-9-7-8-10-19(17)24/h7-12,15H,5-6,13-14,16H2,1-4H3
• InChIKey: JUZWRNSSEDGDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39128795
• LogD (pH = 7.4): 1.195971
• Log P: 2.8161483
• 摩尔折射率: 123.8433 cm^3
• 极化性: 47.19461 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.09
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6