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

• ChemBase编号: 633309
• 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(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-23-10-7-17(22-23)19(26)24-11-5-15(6-12-24)18-21-9-13-25(18)14-16-4-2-3-8-20-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3
• InChIKey: WLLHXGPIUQNUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(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): 0.4170393
• LogD (pH = 7.4): 1.1422929
• Log P: 1.1711942
• 摩尔折射率: 109.4831 cm^3
• 极化性: 37.094353 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