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

• ChemBase编号: 463038
• 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(Cc2n(ccn2)C)CCC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-22-11-9-19-16(22)13-23-10-5-6-14(12-23)17-20-21-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-9,11,14H,5-6,10,12-13H2,1H3,(H,21,25)
• InChIKey: JSDPVDNKYNRKET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89354354
• LogD (pH = 7.4): 1.8087233
• Log P: 1.867155
• 摩尔折射率: 95.2033 cm^3
• 极化性: 36.35591 Å^3
• 极化表面积: 65.76 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: 0.58
• LOG S: -2.16
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4