3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(quinolin-2-ylmethyl)propanamide

• ChemBase编号: 677198
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1nn(c(n1)C)CCC(=O)NCc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H16N6O/c1-11-18-19-20-21(11)9-8-15(22)16-10-13-7-6-12-4-2-3-5-14(12)17-13/h2-7H,8-10H2,1H3,(H,16,22)
• InChIKey: GYNBVDKHCMHHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(quinolin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-(quinolin-2-ylmethyl)propanamide
• 别名: 3-(5-methyl-1H-tetrazol-1-yl)-N-(quinolin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.10692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56645393
• LogD (pH = 7.4): 0.5710467
• Log P: 0.5711056
• 摩尔折射率: 93.4899 cm^3
• 极化性: 31.931002 Å^3
• 极化表面积: 85.59 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: 1
• Log P: -0.16
• LOG S: -2.54
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5