1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea

• ChemBase编号: 824251
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c2cc(NC(=O)NC(Cc3[nH]nc(c3)C)C)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NC(Cc1[nH]nc(c1)C)C)n1cnnc1
• InChI: InChI=1S/C18H23N7O/c1-4-14-5-6-16(25-10-19-20-11-25)9-17(14)22-18(26)21-12(2)7-15-8-13(3)23-24-15/h5-6,8-12H,4,7H2,1-3H3,(H,23,24)(H2,21,22,26)
• InChIKey: QKUORUNUBGFJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea
• IUPAC传统名: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]urea
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.411247
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4168919
• LogD (pH = 7.4): 1.4183339
• Log P: 1.4183527
• 摩尔折射率: 114.3544 cm^3
• 极化性: 38.000896 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 2.31
• LOG S: -3.75
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6