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

• ChemBase编号: 774706
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(Cn2ncnc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)Cn1cncn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H23N7O2/c1-2-25(11-17-23-18(28-24-17)15-6-4-7-15)19(27)22-16-8-3-5-14(9-16)10-26-13-20-12-21-26/h3,5,8-9,12-13,15H,2,4,6-7,10-11H2,1H3,(H,22,27)
• InChIKey: FXSVBOTVGDNJIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2897215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.526336
• LogD (pH = 7.4): 2.5265586
• Log P: 2.526562
• 摩尔折射率: 118.0101 cm^3
• 极化性: 38.62291 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.86
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7