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

• ChemBase编号: 732010
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H24N6O2/c1-2-4-13-9-14(21-20-13)17(25)23-7-3-5-12(10-23)16-19-6-8-22(16)11-15(18)24/h6,8-9,12H,2-5,7,10-11H2,1H3,(H2,18,24)(H,20,21)
• InChIKey: MDRJDTPOTIJXCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5328062
• LogD (pH = 7.4): 0.07038154
• Log P: 0.09681914
• 摩尔折射率: 94.1553 cm^3
• 极化性: 35.248913 Å^3
• 极化表面积: 109.9 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: 2
• Log P: -1.26
• LOG S: -1.95
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 6