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

• ChemBase编号: 484182
• 分子式: C16H21Cl2N5O
• 平均质量: 370.27684
• 单一同位素质量: 369.11231568
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(Cl)cncc2Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H21Cl2N5O/c1-3-23-15(20-21(2)16(23)24)11-5-4-6-22(9-11)10-12-13(17)7-19-8-14(12)18/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: HLMULDKTFWPHPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7856588
• LogD (pH = 7.4): 2.5723584
• Log P: 2.601725
• 摩尔折射率: 95.3452 cm^3
• 极化性: 36.671448 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4