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

• ChemBase编号: 388155
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-23-14-17(12-22-23)19(26)24-9-4-16(5-10-24)18-21-8-11-25(18)13-15-2-6-20-7-3-15/h2-3,6-8,11-12,14,16H,4-5,9-10,13H2,1H3
• InChIKey: PRFNQLVGXAIGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-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): -0.22582035
• LogD (pH = 7.4): 0.6705845
• Log P: 0.70387197
• 摩尔折射率: 110.3773 cm^3
• 极化性: 37.087833 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: -0.77
• LOG S: -1.11
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4