N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 757522
• 分子式: C23H29FN6O2
• 平均质量: 440.5137632
• 单一同位素质量: 440.23360242
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C23H29FN6O2/c1-23(2,15-29(3)4)14-26-21(31)17-12-27-30(20(17)13-32-5)22-25-11-10-19(28-22)16-8-6-7-9-18(16)24/h6-12H,13-15H2,1-5H3,(H,26,31)
• InChIKey: WTIBLZPARAXBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.034376
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42046738
• LogD (pH = 7.4): 0.99710685
• Log P: 2.9104912
• 摩尔折射率: 123.0741 cm^3
• 极化性: 47.194725 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.0
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7