N-cyclopropyl-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 395849
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cn2nccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)Cn1cccn1
• InChI: InChI=1S/C16H21N7O2/c24-15(11-22-7-1-6-17-22)21-8-4-13(5-9-21)23-10-14(19-20-23)16(25)18-12-2-3-12/h1,6-7,10,12-13H,2-5,8-9,11H2,(H,18,25)
• InChIKey: DCRKPPMHDKLIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(1H-pyrazol-1-ylacetyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69801605
• LogD (pH = 7.4): -0.6979189
• Log P: -0.6979034
• 摩尔折射率: 112.2573 cm^3
• 极化性: 33.773174 Å^3
• 极化表面积: 97.94 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: 1
• Log P: -1.29
• LOG S: -1.91
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5