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

• ChemBase编号: 697578
• 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)CCn2nccc2C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCn1nccc1C)C
• InChI: InChI=1S/C18H29N7O/c1-14-5-9-19-25(14)12-8-17(26)24-10-6-15(7-11-24)18-21-20-16(23(18)4)13-22(2)3/h5,9,15H,6-8,10-13H2,1-4H3
• InChIKey: UDPOCOZZUGLAGJ-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-(5-methyl-1H-pyrazol-1-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-(5-methylpyrazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(5-methyl-1H-pyrazol-1-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): -1.5311201
• LogD (pH = 7.4): -0.5431869
• Log P: -0.49184275
• 摩尔折射率: 114.685 cm^3
• 极化性: 38.465492 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: 0.35
• LOG S: -3.43
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6