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

• ChemBase编号: 393951
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1ccc(c2n(cnn2)C)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C19H23N7O2/c1-25(11-16-22-18(28-24-16)14-5-3-4-6-14)19(27)21-15-9-7-13(8-10-15)17-23-20-12-26(17)2/h7-10,12,14H,3-6,11H2,1-2H3,(H,21,27)
• InChIKey: ZCBOWIQJILVKDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3034575
• LogD (pH = 7.4): 2.3037877
• Log P: 2.3037932
• 摩尔折射率: 118.3417 cm^3
• 极化性: 39.284306 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5