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

• ChemBase编号: 834665
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N(C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N(C)C)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H27N7O/c1-22(2)17(26)13-23-10-6-14(7-11-23)18-21-20-16(25(18)15-4-5-15)12-24-9-3-8-19-24/h3,8-9,14-15H,4-7,10-13H2,1-2H3
• InChIKey: KSVZZKROWHDPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.46285227
• 摩尔折射率: 112.0471 cm^3
• 极化性: 37.668705 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3086433
• LogD (pH = 7.4): -0.7389092

Provided by Chembridge

• Log P: -0.52
• LOG S: -2.67
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0