1-{4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 494458
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC(c3n(cnn3)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C18H20N6O3/c1-22-11-19-21-16(22)12-6-8-23(9-7-12)17(26)13-2-4-14(5-3-13)24-10-15(25)20-18(24)27/h2-5,11-12H,6-10H2,1H3,(H,20,25,27)
• InChIKey: RFRRXBHETUCJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7333515
• LogD (pH = 7.4): -0.74227023
• Log P: -0.7330722
• 摩尔折射率: 98.8968 cm^3
• 极化性: 36.223133 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.9
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3