2-{2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 350939
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H24N6O2/c19-15(25)11-23-9-7-20-17(23)12-4-3-8-24(10-12)18(26)16-13-5-1-2-6-14(13)21-22-16/h7,9,12H,1-6,8,10-11H2,(H2,19,25)(H,21,22)
• InChIKey: FKHOBKHHGJIZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.94085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12694295
• LogD (pH = 7.4): 0.47791496
• Log P: 0.50254154
• 摩尔折射率: 97.6001 cm^3
• 极化性: 36.293396 Å^3
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.17
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4