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

• ChemBase编号: 575168
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(Cn2nccc2)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-17(15-27-11-2-7-24-27)21(28)25-12-5-19(6-13-25)20-23-10-14-26(20)16-18-3-8-22-9-4-18/h2-4,7-11,14,17,19H,5-6,12-13,15-16H2,1H3
• InChIKey: XAVVZFXZVHZDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(1H-pyrazol-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-3-(pyrazol-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]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): 0.3744585
• LogD (pH = 7.4): 1.2709824
• Log P: 1.3042713
• 摩尔折射率: 118.4796 cm^3
• 极化性: 41.05399 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: 0.76
• LOG S: -1.31
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6