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

• ChemBase编号: 765500
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc(n2cnnc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N(C1CC1)Cc1cnn(c1)C)n1cnnc1
• InChI: InChI=1S/C18H21N7O2/c1-23-9-13(8-21-23)10-25(14-3-4-14)18(26)22-16-7-15(5-6-17(16)27-2)24-11-19-20-12-24/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,22,26)
• InChIKey: SMKOGQWASANBFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.729027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58748585
• LogD (pH = 7.4): 0.58768
• Log P: 0.58770204
• 摩尔折射率: 124.7461 cm^3
• 极化性: 38.04584 Å^3
• 极化表面积: 90.1 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: 0.05
• LOG S: -3.23
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6