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

• ChemBase编号: 419330
• 分子式: C24H34ClN5O2S
• 平均质量: 492.07706
• 单一同位素质量: 491.21217403
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n(nc2C)C)Cl)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C24H34ClN5O2S/c1-16(2)14-24(22(31)30(23(32)26-24)12-9-19-6-5-13-33-19)18-7-10-29(11-8-18)15-20-17(3)27-28(4)21(20)25/h5-6,13,16,18H,7-12,14-15H2,1-4H3,(H,26,32)
• InChIKey: NQOZGICATBNYQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.852202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6660621
• LogD (pH = 7.4): 3.3159292
• Log P: 3.6884692
• 摩尔折射率: 143.6254 cm^3
• 极化性: 50.959644 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: 4.36
• LOG S: -6.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7