1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 571944
• 分子式: C24H29FN6O
• 平均质量: 436.5250632
• 单一同位素质量: 436.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C24H29FN6O/c1-16(2)22-19(23(32)30(4)17-10-13-29(3)14-11-17)15-27-31(22)24-26-12-9-21(28-24)18-7-5-6-8-20(18)25/h5-9,12,15-17H,10-11,13-14H2,1-4H3
• InChIKey: OMRBRRFMVDIXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropyl-N-methyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-N-methyl-N-(1-methyl-4-piperidinyl)-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): 0.53505915
• LogD (pH = 7.4): 2.2880304
• Log P: 3.4019728
• 摩尔折射率: 124.4788 cm^3
• 极化性: 47.534363 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4