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

• ChemBase编号: 423118
• 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(CCC(=O)NC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H27N7O/c1-19-17(26)7-12-23-10-5-14(6-11-23)18-22-21-16(25(18)15-3-4-15)13-24-9-2-8-20-24/h2,8-9,14-15H,3-7,10-13H2,1H3,(H,19,26)
• InChIKey: DXEBYWRRFIYLLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.567709
• LogD (pH = 7.4): -1.9098867
• Log P: -0.44951558
• 摩尔折射率: 111.8498 cm^3
• 极化性: 37.668705 Å^3
• 极化表面积: 80.87 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: 1
• Log P: -0.65
• LOG S: -2.56
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7