(5E)-5-({3-chloro-4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]phenyl}methylidene)imidazolidine-2,4-dione

• ChemBase编号: 742115
• 分子式: C16H14ClN5O3
• 平均质量: 359.76706
• 单一同位素质量: 359.07851701
• SMILES: N1C(=O)N/C(=C/c2cc(c(OCc3nc(n[nH]3)C3CC3)cc2)Cl)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C\c2ccc(c(c2)Cl)OCc2[nH]nc(n2)C2CC2)/N1
• InChI: InChI=1S/C16H14ClN5O3/c17-10-5-8(6-11-15(23)20-16(24)18-11)1-4-12(10)25-7-13-19-14(22-21-13)9-2-3-9/h1,4-6,9H,2-3,7H2,(H,19,21,22)(H2,18,20,23,24)/b11-6+
• InChIKey: ISIIGDJGWIMZFJ-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-({3-chloro-4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]phenyl}methylidene)imidazolidine-2,4-dione
• IUPAC传统名: (5E)-5-({3-chloro-4-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methoxy]phenyl}methylidene)imidazolidine-2,4-dione
• 别名: (5E)-5-{3-chloro-4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]benzylidene}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 7.923487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8214014
• LogD (pH = 7.4): 1.7071855
• Log P: 1.8230397
• 摩尔折射率: 91.8202 cm^3
• 极化性: 33.981773 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5