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

• ChemBase编号: 317977
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C18H20N6O2S/c19-16(25)10-24-7-4-20-17(24)12-1-5-23(6-2-12)18(26)15-9-14(21-22-15)13-3-8-27-11-13/h3-4,7-9,11-12H,1-2,5-6,10H2,(H2,19,25)(H,21,22)
• InChIKey: WALBUQCDVSRQHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -1.25
• LOG S: -2.25
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 102.3599 cm^3
• 极化性: 39.394928 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
• Acid pKa: 9.242124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1657292
• LogD (pH = 7.4): 0.44577923
• Log P: 0.47795466