1-(oxolan-2-ylmethyl)-N-(quinolin-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 674090
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H19N5O2/c24-18(17-12-23(22-21-17)11-15-4-2-8-25-15)20-10-13-5-6-16-14(9-13)3-1-7-19-16/h1,3,5-7,9,12,15H,2,4,8,10-11H2,(H,20,24)
• InChIKey: USYLMOKEABTNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-(quinolin-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-(quinolin-6-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(6-quinolinylmethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.69729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7447712
• LogD (pH = 7.4): 1.7806152
• Log P: 1.7811135
• 摩尔折射率: 103.7101 cm^3
• 极化性: 36.238064 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.52
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5