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

• ChemBase编号: 546218
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1OC)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(C(Cc1nccc(c1)C)C)C)n1cnnc1
• InChI: InChI=1S/C20H24N6O2/c1-14-7-8-21-16(9-14)10-15(2)25(3)20(27)24-18-11-17(5-6-19(18)28-4)26-12-22-23-13-26/h5-9,11-13,15H,10H2,1-4H3,(H,24,27)
• InChIKey: YSJYBAVFDXFWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.766073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.527696
• LogD (pH = 7.4): 1.7218683
• Log P: 1.7250861
• 摩尔折射率: 120.1118 cm^3
• 极化性: 41.04855 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.95
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6