5-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 332275
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: o1c(nnc1C1CC1)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: Cn1ccnc1C(c1ccccc1)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H17N5O/c1-21-10-9-17-14(21)13(11-5-3-2-4-6-11)18-16-20-19-15(22-16)12-7-8-12/h2-6,9-10,12-13H,7-8H2,1H3,(H,18,20)
• InChIKey: BSTDIGLRBCNNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-[(1-methylimidazol-2-yl)(phenyl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 5.1128345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0222704
• LogD (pH = 7.4): 0.97706556
• Log P: 1.062456
• 摩尔折射率: 84.6396 cm^3
• 极化性: 30.901772 Å^3
• 极化表面积: 68.77 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.21
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5