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

• ChemBase编号: 465578
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCc2n[nH]c(c2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-17(2)25-26-20(16)8-9-21(29)27-12-5-6-18(14-27)22-24-11-13-28(22)15-19-7-3-4-10-23-19/h3-4,7,10-11,13,18H,5-6,8-9,12,14-15H2,1-2H3,(H,25,26)
• InChIKey: UXQPLFYSLHUNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-[(2-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-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): 1.0888102
• LogD (pH = 7.4): 1.8018677
• Log P: 1.8292079
• 摩尔折射率: 112.9046 cm^3
• 极化性: 42.74011 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: 1.44
• LOG S: -1.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6