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

• ChemBase编号: 679846
• 分子式: C20H33N7O
• 平均质量: 387.52232
• 单一同位素质量: 387.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2c(n(nc2C)C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H33N7O/c1-14-17(15(2)26(6)23-14)7-8-19(28)27-11-9-16(10-12-27)20-22-21-18(25(20)5)13-24(3)4/h16H,7-13H2,1-6H3
• InChIKey: UVLYZLOWCZONFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0345649
• LogD (pH = 7.4): -0.044522792
• Log P: 0.006848345
• 摩尔折射率: 124.4011 cm^3
• 极化性: 41.981365 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.64
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6