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

• ChemBase编号: 864477
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1CCN(C(=O)Nc1ccc(c2nnc([nH]2)C)cc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H21N7O2/c1-11-19-16(23-22-11)12-5-7-14(8-6-12)20-18(26)25(2)10-9-15-21-17(27-24-15)13-3-4-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,26)(H,19,22,23)
• InChIKey: PRASRVGJKJNHMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5711775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6548908
• LogD (pH = 7.4): 1.6561031
• Log P: 1.6563746
• 摩尔折射率: 113.3831 cm^3
• 极化性: 37.452038 Å^3
• 极化表面积: 112.83 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.88
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6