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

• ChemBase编号: 361529
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nn(c1=O)C)C1CCN(Cc2sc(nc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N5OS/c1-14-20-12-17(26-14)13-23-10-8-15(9-11-23)18-21-22(2)19(25)24(18)16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3
• InChIKey: NHESDVKAYJJBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-4-phenyl-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): -0.077096686
• LogD (pH = 7.4): 1.6924285
• Log P: 2.6708481
• 摩尔折射率: 102.5087 cm^3
• 极化性: 39.163113 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: 0.64
• LOG S: -2.44
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4