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

• ChemBase编号: 859031
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-3-27-16(2)19(14-24-27)21(28)25-10-6-18(7-11-25)20-23-9-12-26(20)15-17-5-4-8-22-13-17/h4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1-2H3
• InChIKey: RRJBBELCUGTCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-ethyl-5-methylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-ethyl-5-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): 0.43143326
• LogD (pH = 7.4): 1.2294077
• Log P: 1.2602413
• 摩尔折射率: 120.2756 cm^3
• 极化性: 40.688828 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: 0.22
• LOG S: -2.16
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5