4-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 694519
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: Cc1ncsc1Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H23N5OS/c1-14-17(26-13-21-14)12-24-19(25)23(11-15-5-3-2-4-6-15)18(22-24)16-7-9-20-10-8-16/h2-6,13,16,20H,7-12H2,1H3
• InChIKey: ANHROVOBYIZNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-piperidin-4-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: 1
• LogD (pH = 5.5): -0.859749
• LogD (pH = 7.4): -0.20612544
• Log P: 2.36262
• 摩尔折射率: 102.1998 cm^3
• 极化性: 39.17494 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: 0.42
• LOG S: -2.25
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5