N-methyl-N-[1-(pyridin-2-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 672854
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1nn(cn1)CCC(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: O=C(N(C(c1ccccn1)C)C)CCn1cnnn1
• InChI: InChI=1S/C12H16N6O/c1-10(11-5-3-4-7-13-11)17(2)12(19)6-8-18-9-14-15-16-18/h3-5,7,9-10H,6,8H2,1-2H3
• InChIKey: OPLBWWIIPQREQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-2-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-2-yl)ethyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-methyl-N-(1-pyridin-2-ylethyl)-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14938018
• LogD (pH = 7.4): -0.13503218
• Log P: -0.13484591
• 摩尔折射率: 82.3616 cm^3
• 极化性: 26.382265 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -0.59
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5