2,8-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 483972
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1n[nH]c(n1)CCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCCc2nnn[nH]2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H18N6O/c1-10-5-3-6-12-13(9-11(2)18-15(10)12)16(23)17-8-4-7-14-19-21-22-20-14/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,23)(H,19,20,21,22)
• InChIKey: GZDALRWZODQAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[3-(1H-tetrazol-5-yl)propyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.453048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.442305
• LogD (pH = 7.4): -0.16388334
• Log P: 1.2051493
• 摩尔折射率: 89.2417 cm^3
• 极化性: 33.487823 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.49
• LOG S: -2.74
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5