N-(1-benzylpiperidin-3-yl)-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 341768
• 分子式: C27H27FN6O
• 平均质量: 470.5412832
• 单一同位素质量: 470.22303773
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CCC2)cn1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H27FN6O/c1-19-23(26(35)31-21-10-7-15-33(18-21)17-20-8-3-2-4-9-20)16-30-34(19)27-29-14-13-25(32-27)22-11-5-6-12-24(22)28/h2-6,8-9,11-14,16,21H,7,10,15,17-18H2,1H3,(H,31,35)
• InChIKey: AKKUGVVIHKCSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-3-yl)-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-3-yl)-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-(1-benzyl-3-piperidinyl)-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.67987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0849578
• LogD (pH = 7.4): 3.837971
• Log P: 4.472677
• 摩尔折射率: 134.9783 cm^3
• 极化性: 51.602722 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6