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

• ChemBase编号: 727253
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc(c[nH]2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-13-10-19-16(20-13)12-23-9-5-6-14(11-23)17-21-22-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,19,20)(H,22,25)
• InChIKey: BSMPDBNQSJMARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(4-methyl-1H-imidazol-2-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: 9.630688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7746077
• LogD (pH = 7.4): 1.7213418
• Log P: 1.774849
• 摩尔折射率: 94.8981 cm^3
• 极化性: 36.36076 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 0.8
• LOG S: -2.35
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4