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

• ChemBase编号: 440196
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2sc(nc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N5OS/c1-13-19-10-16(25-13)12-22-9-5-6-14(11-22)17-20-21-18(24)23(17)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,21,24)
• InChIKey: KDZOKJCMZYHMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6577661
• LogD (pH = 7.4): 2.2692401
• Log P: 2.6030793
• 摩尔折射率: 97.458 cm^3
• 极化性: 37.325455 Å^3
• 极化表面积: 60.83 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: 1
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4