2-(1H-indazol-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 763850
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(ncc2c1cccc2)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Cn1ncc2c1cccc2
• InChI: InChI=1S/C14H15N5O2/c1-10-16-17-13(21-10)8-18(2)14(20)9-19-12-6-4-3-5-11(12)7-15-19/h3-7H,8-9H2,1-2H3
• InChIKey: GFUMQVXWKVBEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(1H-indazol-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5594906
• LogD (pH = 7.4): -0.55947953
• Log P: -0.5594794
• 摩尔折射率: 88.2952 cm^3
• 极化性: 29.687243 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.99
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4