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

• ChemBase编号: 523528
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(Cl)cncc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C16H22ClN5O/c1-2-22-15(19-20-16(22)23)9-12-4-7-21(8-5-12)11-13-3-6-18-10-14(13)17/h3,6,10,12H,2,4-5,7-9,11H2,1H3,(H,20,23)
• InChIKey: HRGCOBRHKNIFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4160565
• LogD (pH = 7.4): 1.3007479
• Log P: 1.8066983
• 摩尔折射率: 90.3728 cm^3
• 极化性: 34.73562 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: 2.35
• LOG S: -3.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5