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

• ChemBase编号: 576271
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cc2c(=O)[nH][nH]c2C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cc1c(C)[nH][nH]c1=O)C
• InChI: InChI=1S/C17H27N7O2/c1-11-13(17(26)21-18-11)8-15(25)24-7-5-6-12(9-24)16-20-19-14(23(16)4)10-22(2)3/h12H,5-10H2,1-4H3,(H2,18,21,26)
• InChIKey: PPIIZUOAIOCTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9346848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7752979
• LogD (pH = 7.4): -1.8944473
• Log P: -1.9010979
• 摩尔折射率: 111.7201 cm^3
• 极化性: 37.235737 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.34
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5