4-ethyl-3-{[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 593131
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc3c(cc2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-2-25-19(22-23-20(25)26)13-15-9-11-24(12-10-15)14-17-8-7-16-5-3-4-6-18(16)21-17/h3-8,15H,2,9-14H2,1H3,(H,23,26)
• InChIKey: JLMWTJZYMWCYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(2-quinolinylmethyl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.519324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11880566
• LogD (pH = 7.4): 1.8893335
• Log P: 2.6594527
• 摩尔折射率: 101.124 cm^3
• 极化性: 40.348553 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5