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

• ChemBase编号: 369978
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C16H23N7O/c17-14(24)10-21-8-4-12(5-9-21)16-20-19-15(23(16)13-2-3-13)11-22-7-1-6-18-22/h1,6-7,12-13H,2-5,8-11H2,(H2,17,24)
• InChIKey: ZZWCLTHENAFWMT-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}acetamide
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.503019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3790047
• LogD (pH = 7.4): -1.0439799
• Log P: -0.9102044
• 摩尔折射率: 102.2537 cm^3
• 极化性: 33.999252 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -1.01
• LOG S: -2.05
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6