N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 683945
• 分子式: C12H14N6O
• 平均质量: 258.27916
• 单一同位素质量: 258.1229091
• SMILES: n1nc([nH]n1)CNC(=O)c1cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NCc1nnn[nH]1
• InChI: InChI=1S/C12H14N6O/c19-12(14-7-11-15-17-18-16-11)9-5-8-3-1-2-4-10(8)13-6-9/h5-6H,1-4,7H2,(H,14,19)(H,15,16,17,18)
• InChIKey: WHIDPYOANGXBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.372348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0006661
• LogD (pH = 7.4): -1.3935028
• Log P: -0.4908088
• 摩尔折射率: 71.1348 cm^3
• 极化性: 25.315416 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.68
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3