N-(3-hydroxypropyl)-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 637793
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C16H23N5O3/c1-19-7-8-21-15(19)13(10-18-21)16(24)20-6-2-4-12(11-20)14(23)17-5-3-9-22/h7-8,10,12,22H,2-6,9,11H2,1H3,(H,17,23)
• InChIKey: VQAAJQXJNUEFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.265065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60105693
• LogD (pH = 7.4): -0.6010566
• Log P: -0.6010566
• 摩尔折射率: 99.6276 cm^3
• 极化性: 33.34209 Å^3
• 极化表面积: 91.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.55
• 极化表面积: 91.87 Å^2
• 可自由旋转的化学键: 5