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

• ChemBase编号: 317283
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-23-9-6-17(22-23)19(26)24-10-4-16(5-11-24)18-21-8-12-25(18)14-15-3-2-7-20-13-15/h2-3,6-9,12-13,16H,4-5,10-11,14H2,1H3
• InChIKey: LUOWMIUCXOYTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-methyl-1H-pyrazol-3-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): 0.26095712
• LogD (pH = 7.4): 1.0588893
• Log P: 1.0897223
• 摩尔折射率: 110.0053 cm^3
• 极化性: 37.093483 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: -1.39
• LOG S: -0.58
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4