5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 370519
• 分子式: C25H34FN5O3
• 平均质量: 471.5675632
• 单一同位素质量: 471.26456819
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C25H34FN5O3/c1-4-30-17-20(18(2)28-30)16-29-10-8-21(9-11-29)25(15-19-6-5-7-22(26)14-19)23(32)31(12-13-34-3)24(33)27-25/h5-7,14,17,21H,4,8-13,15-16H2,1-3H3,(H,27,33)
• InChIKey: OHKJCTXLAAUPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-(3-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.74641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33292508
• LogD (pH = 7.4): 1.4410338
• Log P: 2.2981486
• 摩尔折射率: 139.4055 cm^3
• 极化性: 48.907818 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7