2-(2-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 720862
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cn(nc2)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C17H24N6O2/c1-21-11-13(10-20-21)2-3-16(25)22-7-4-14(5-8-22)17-19-6-9-23(17)12-15(18)24/h6,9-11,14H,2-5,7-8,12H2,1H3,(H2,18,24)
• InChIKey: DGDIABPCKOUMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3508517
• LogD (pH = 7.4): -0.73327506
• Log P: -0.70715404
• 摩尔折射率: 104.4808 cm^3
• 极化性: 35.449646 Å^3
• 极化表面积: 99.04 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: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.94
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6