3-({2-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 475691
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H26N6O/c1-3-27-19(13-16(2)24-27)21(28)25-10-6-18(7-11-25)20-23-9-12-26(20)15-17-5-4-8-22-14-17/h4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1-2H3
• InChIKey: HKYXSMGNGZNLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-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): 0.28317478
• LogD (pH = 7.4): 1.0812168
• Log P: 1.1120511
• 摩尔折射率: 119.5949 cm^3
• 极化性: 40.688667 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -1.63
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5