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

• ChemBase编号: 775500
• 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)CCn2nc(cc2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H26N6O/c1-17-5-13-27(24-17)14-8-20(28)25-11-6-18(7-12-25)21-23-10-15-26(21)16-19-4-2-3-9-22-19/h2-5,9-10,13,15,18H,6-8,11-12,14,16H2,1H3
• InChIKey: BAUKXJBANMYSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-[(2-{1-[3-(3-methyl-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): 0.21889867
• LogD (pH = 7.4): 0.94521236
• Log P: 0.9741271
• 摩尔折射率: 117.9744 cm^3
• 极化性: 40.976833 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: 0.87
• LOG S: -1.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6