1-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 704545
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c(nn(c1CC)C)NC(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C14H21N7O/c1-3-11-17-12(19-20(11)2)18-13(22)16-8-14(4-5-14)9-21-7-6-15-10-21/h6-7,10H,3-5,8-9H2,1-2H3,(H2,16,18,19,22)
• InChIKey: ABSNJBLUCSXDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.690332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2873086
• LogD (pH = 7.4): 0.75153774
• Log P: 0.81964964
• 摩尔折射率: 95.3485 cm^3
• 极化性: 30.742933 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.42
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6