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

• ChemBase编号: 741208
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2n[nH]cc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6O/c25-18(16-3-8-21-22-16)23-10-4-15(5-11-23)17-20-9-12-24(17)13-14-1-6-19-7-2-14/h1-3,6-9,12,15H,4-5,10-11,13H2,(H,21,22)
• InChIKey: ZWWMYYMZIBEGAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036359295
• LogD (pH = 7.4): 0.9322439
• Log P: 0.9660462
• 摩尔折射率: 94.7893 cm^3
• 极化性: 35.33367 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -1.24
• LOG S: -0.6
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4