3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 438315
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-17(2)25-26-20(16)3-4-21(29)27-12-7-19(8-13-27)22-24-11-14-28(22)15-18-5-9-23-10-6-18/h5-6,9-11,14,19H,3-4,7-8,12-13,15H2,1-2H3,(H,25,26)
• InChIKey: KQLKYCIMGREBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.661911
• LogD (pH = 7.4): 1.5585383
• Log P: 1.5918286
• 摩尔折射率: 113.5808 cm^3
• 极化性: 42.737705 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.4
• LOG S: -1.96
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6