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

• ChemBase编号: 627584
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1CC(=O)N)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-4-25-16(10-15(22-25)13(2)3)19(27)24-8-5-6-14(11-24)18-21-7-9-23(18)12-17(20)26/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H2,20,26)
• InChIKey: OSNOSRMTVCRWOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046171095
• LogD (pH = 7.4): 0.6510935
• Log P: 0.67572075
• 摩尔折射率: 114.0934 cm^3
• 极化性: 38.83718 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: -1.07
• LOG S: -2.31
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6