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

• ChemBase编号: 393742
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c3c(ncc2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-3-25-19(22-23(2)20(25)26)16-7-6-12-24(14-16)13-15-10-11-21-18-9-5-4-8-17(15)18/h4-5,8-11,16H,3,6-7,12-14H2,1-2H3
• InChIKey: BVMKCSMBTSSJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-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): -0.035034824
• LogD (pH = 7.4): 1.7298257
• Log P: 2.7689626
• 摩尔折射率: 101.8138 cm^3
• 极化性: 40.34815 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: 0.51
• LOG S: -2.2
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4