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

• ChemBase编号: 490981
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1ccc(n1)C)CN(C)C
• InChI: InChI=1S/C18H29N7O/c1-5-25-16(12-22(3)4)19-20-18(25)15-7-9-23(10-8-15)17(26)13-24-11-6-14(2)21-24/h6,11,15H,5,7-10,12-13H2,1-4H3
• InChIKey: OUSOMIRFYHQJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1-(4-ethyl-5-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4757171
• LogD (pH = 7.4): -0.4910622
• Log P: -0.44023865
• 摩尔折射率: 114.176 cm^3
• 极化性: 38.463585 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: 0.71
• LOG S: -2.43
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6