N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 577336
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(nccc3)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc2c1cccn2)NC1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(23-16-6-7-16)20-14-27(25-24-20)17-8-11-26(12-9-17)13-15-3-1-5-19-18(15)4-2-10-22-19/h1-5,10,14,16-17H,6-9,11-13H2,(H,23,28)
• InChIKey: JPZUHPIPHVRILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(5-quinolinylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3128898
• LogD (pH = 7.4): 0.3105588
• Log P: 1.8548951
• 摩尔折射率: 118.1177 cm^3
• 极化性: 41.869503 Å^3
• 极化表面积: 75.94 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: 2.39
• LOG S: -4.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5