1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 516313
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCc1nncn1CCC
• InChI: InChI=1S/C19H24N6O2/c1-3-9-25-14-21-23-18(25)13-20-19(26)22-15-7-8-17(27-4-2)16(12-15)24-10-5-6-11-24/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H2,20,22,26)
• InChIKey: DTJGMQTTYHBNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.939846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0833478
• LogD (pH = 7.4): 2.0834646
• Log P: 2.0834663
• 摩尔折射率: 116.7385 cm^3
• 极化性: 39.660645 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 8