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

• ChemBase编号: 864118
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H28N6O/c1-3-10-28-17(2)20(15-25-28)22(29)26-11-6-19(7-12-26)21-24-9-13-27(21)16-18-5-4-8-23-14-18/h4-5,8-9,13-15,19H,3,6-7,10-12,16H2,1-2H3
• InChIKey: ZNINIHFPRSVKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-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): 0.9539559
• LogD (pH = 7.4): 1.75193
• Log P: 1.7827636
• 摩尔折射率: 124.7996 cm^3
• 极化性: 42.52813 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6