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

• ChemBase编号: 408703
• 分子式: C27H36ClN5O2
• 平均质量: 498.06004
• 单一同位素质量: 497.2557531
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2c(n(nc2C)CC)C)CC1)CC1CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C27H36ClN5O2/c1-4-33-19(3)23(18(2)30-33)17-31-13-11-22(12-14-31)27(15-21-7-5-6-8-24(21)28)25(34)32(26(35)29-27)16-20-9-10-20/h5-8,20,22H,4,9-17H2,1-3H3,(H,29,35)
• InChIKey: PJENYTPNRDTIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(cyclopropylmethyl)-5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.833575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96683383
• LogD (pH = 7.4): 2.7282057
• Log P: 3.7866056
• 摩尔折射率: 150.0421 cm^3
• 极化性: 53.269306 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.0
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7