4-ethyl-1-methyl-3-[(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 505380
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cnn3c2n(C)cc3)nn(c1=O)C
• InChI: InChI=1S/C18H25N7O2/c1-4-24-15(20-22(3)18(24)27)11-13-5-7-23(8-6-13)17(26)14-12-19-25-10-9-21(2)16(14)25/h9-10,12-13H,4-8,11H2,1-3H3
• InChIKey: VPGRVMPKLJMCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]piperidin-4-yl}methyl)-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): 1.1126934
• LogD (pH = 7.4): 1.1126937
• Log P: 1.1126937
• 摩尔折射率: 111.544 cm^3
• 极化性: 37.529434 Å^3
• 极化表面积: 78.45 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: 0.28
• LOG S: -3.45
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4