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

• ChemBase编号: 696934
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCn2nc(cc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-13-4-8-23(20-13)9-5-16(25)21-7-2-3-14(11-21)17-19-6-10-22(17)12-15(18)24/h4,6,8,10,14H,2-3,5,7,9,11-12H2,1H3,(H2,18,24)
• InChIKey: AMZSKXMRKKDGME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.417755
• LogD (pH = 7.4): -0.8118375
• Log P: -0.7871973
• 摩尔折射率: 103.7937 cm^3
• 极化性: 35.451298 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: -0.67
• LOG S: -2.45
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6