N,N-dimethyl-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

• ChemBase编号: 424246
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C)C)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H25N7O/c1-20(2)15(24)12-22-9-5-13(6-10-22)16-19-18-14(21(16)3)11-23-8-4-7-17-23/h4,7-8,13H,5-6,9-12H2,1-3H3
• InChIKey: ZELVQULVMUMJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: N,N-dimethyl-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7781918
• LogD (pH = 7.4): -1.2064035
• Log P: -0.9284168
• 摩尔折射率: 104.8359 cm^3
• 极化性: 34.71816 Å^3
• 极化表面积: 72.08 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: 0
• Log P: -0.49
• LOG S: -2.51
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5