4-{5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 597169
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H20N6O/c1-23-11-8-20-17(23)14-4-9-24(10-5-14)18(25)16-12-15(21-22-16)13-2-6-19-7-3-13/h2-3,6-8,11-12,14H,4-5,9-10H2,1H3,(H,21,22)
• InChIKey: NVSDBFSASVBUCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.310605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10394129
• LogD (pH = 7.4): 0.77087456
• Log P: 0.80879956
• 摩尔折射率: 95.1904 cm^3
• 极化性: 36.67445 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.11
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3