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

• ChemBase编号: 696477
• 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)Cn2cncc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)Cn1cncc1
• InChI: InChI=1S/C16H21N7O2/c24-15(10-21-8-5-17-11-21)22-6-3-13(4-7-22)23-9-14(19-20-23)16(25)18-12-1-2-12/h5,8-9,11-13H,1-4,6-7,10H2,(H,18,25)
• InChIKey: SIAMLQRVHDFVHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.544368
• LogD (pH = 7.4): -1.0799483
• Log P: -1.0205574
• 摩尔折射率: 101.2054 cm^3
• 极化性: 33.778584 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: -1.66
• LOG S: -1.6
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5