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

• ChemBase编号: 387904
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CCn2nc(cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H26N6O/c1-17-6-11-27(24-17)12-7-20(28)25-10-3-5-19(16-25)21-23-9-13-26(21)15-18-4-2-8-22-14-18/h2,4,6,8-9,11,13-14,19H,3,5,7,10,12,15-16H2,1H3
• InChIKey: NCJXJBVFJVGYHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.97587 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23266584
• LogD (pH = 7.4): 1.0193188
• Log P: 1.0485626
• 摩尔折射率: 118.3426 cm^3

Provided by Chembridge

• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.45