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

• ChemBase编号: 688307
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: Cc1scc(n1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C19H23N5OS/c1-14-21-16(13-26-14)12-23-19(25)24(17-5-3-2-4-6-17)18(22-23)11-15-7-9-20-10-8-15/h2-6,13,15,20H,7-12H2,1H3
• InChIKey: RBLHCTAQDNHNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-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): -0.81494844
• LogD (pH = 7.4): -0.3492489
• Log P: 2.425434
• 摩尔折射率: 101.4828 cm^3
• 极化性: 39.161148 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: 2.53
• LOG S: -4.05
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5