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

• ChemBase编号: 387893
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N(C(C)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(=O)N(C(C)C)C)Cn1cccn1
• InChI: InChI=1S/C19H31N7O/c1-5-26-17(13-25-10-6-9-20-25)21-22-19(26)16-7-11-24(12-8-16)14-18(27)23(4)15(2)3/h6,9-10,15-16H,5,7-8,11-14H2,1-4H3
• InChIKey: PFOKXSHAJYGVGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7495134
• LogD (pH = 7.4): -0.12923072
• Log P: 0.20177414
• 摩尔折射率: 118.7519 cm^3
• 极化性: 40.22717 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7