2-[3-(adamantan-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1H-imidazole

• ChemBase编号: 596945
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(C34CC5CC(C4)CC(C3)C5)n[nH]c2CCN(C(=O)c2nc(c[nH]2)C)C1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCc2c(C1)c(n[nH]2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27N5O/c1-12-10-22-19(23-12)20(27)26-3-2-17-16(11-26)18(25-24-17)21-7-13-4-14(8-21)6-15(5-13)9-21/h10,13-15H,2-9,11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: DNSOUNLBTCQKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(adamantan-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1H-imidazole
• IUPAC传统名: 2-[3-(adamantan-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1H-imidazole
• 别名: 3-(1-adamantyl)-5-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.2341585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1539168
• LogD (pH = 7.4): 2.155933
• Log P: 2.1560206
• 摩尔折射率: 103.8869 cm^3
• 极化性: 39.10427 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2