4-(1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidin-4-yl)morpholine

• ChemBase编号: 610833
• 分子式: C27H33FN6O2
• 平均质量: 492.5883232
• 单一同位素质量: 492.26490255
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C27H33FN6O2/c1-18(2)25-23(26(35)33-10-8-22(9-11-33)32-12-14-36-15-13-32)17-30-34(25)27-29-16-19(3)24(31-27)20-4-6-21(28)7-5-20/h4-7,16-18,22H,8-15H2,1-3H3
• InChIKey: YPIOSTBHHJBOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperidin-4-yl)morpholine
• 别名: 4-[1-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8532628
• LogD (pH = 7.4): 3.4216716
• Log P: 3.6968937
• 摩尔折射率: 138.5945 cm^3
• 极化性: 52.941395 Å^3
• 极化表面积: 76.38 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: 2.72
• LOG S: -4.48
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4