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

• ChemBase编号: 543415
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-23-20(26)25(18-10-3-2-4-11-18)19(22-23)16-8-7-13-24(14-16)15-17-9-5-6-12-21-17/h2-6,9-12,16H,7-8,13-15H2,1H3
• InChIKey: JYBPVSMOAKNFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(pyridin-2-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): 1.5549008
• LogD (pH = 7.4): 2.6977272
• Log P: 2.776258
• 摩尔折射率: 100.2424 cm^3
• 极化性: 38.71869 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: 0.37
• LOG S: -0.76
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4