2-{2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 446432
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H22N6O2/c18-15(24)10-23-8-5-19-16(23)12-3-6-22(7-4-12)17(25)14-9-13(20-21-14)11-1-2-11/h5,8-9,11-12H,1-4,6-7,10H2,(H2,18,24)(H,20,21)
• InChIKey: BQANBGUJIHKZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.687677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.068108
• LogD (pH = 7.4): -0.452697
• Log P: -0.4243966
• 摩尔折射率: 92.4806 cm^3
• 极化性: 34.533085 Å^3
• 极化表面积: 109.9 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: 4
• 质子供体: 2
• Log P: -1.78
• LOG S: -1.49
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5