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

• ChemBase编号: 574757
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCc2nc([nH]n2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H28N8O/c1-12-18-14(20-19-12)7-8-16(26)25-9-5-6-13(10-25)17-22-21-15(24(17)4)11-23(2)3/h13H,5-11H2,1-4H3,(H,18,19,20)
• InChIKey: UZFBDPUSRZEZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• Acid pKa: 9.132263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5384098
• LogD (pH = 7.4): -0.55855036
• Log P: -0.49959502
• 摩尔折射率: 102.5138 cm^3
• 极化性: 37.605423 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.53
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6