(6R)-6-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-1,3-diazinane-2,4-dione

• ChemBase编号: 847261
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc(nn1c1cc(c(cc1)C)C)C1CC1)[C@@H]1NC(=O)NC(=O)C1
• Canonical SMILES: O=C1NC(=O)N[C@H](C1)c1nc(nn1c1ccc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C17H19N5O2/c1-9-3-6-12(7-10(9)2)22-16(20-15(21-22)11-4-5-11)13-8-14(23)19-17(24)18-13/h3,6-7,11,13H,4-5,8H2,1-2H3,(H2,18,19,23,24)/t13-/m1/s1
• InChIKey: XRUQZIYJWNRANY-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-1,3-diazinane-2,4-dione
• IUPAC传统名: (6R)-6-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-1,3-diazinane-2,4-dione
• 别名: (6R)-6-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.604326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5474477
• LogD (pH = 7.4): 2.54743
• Log P: 2.547457
• 摩尔折射率: 89.0722 cm^3
• 极化性: 33.836132 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.41
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3