2-({2-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 597762
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C19H21ClN6O/c1-24-17(16(20)11-23-24)19(27)26-9-4-5-14(12-26)18-22-8-10-25(18)13-15-6-2-3-7-21-15/h2-3,6-8,10-11,14H,4-5,9,12-13H2,1H3
• InChIKey: OXVTUZSYEIENKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(4-chloro-2-methylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72513866
• LogD (pH = 7.4): 1.4379601
• Log P: 1.4652971
• 摩尔折射率: 114.3834 cm^3
• 极化性: 39.03611 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.12
• LOG S: -2.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4