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

• ChemBase编号: 675622
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CCn1cccn1
• InChI: InChI=1S/C20H24N6O/c27-19(6-12-26-11-3-8-23-26)24-10-2-5-18(16-24)20-22-9-13-25(20)15-17-4-1-7-21-14-17/h1,3-4,7-9,11,13-14,18H,2,5-6,10,12,15-16H2
• InChIKey: WBSYZONLSWNFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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-(pyrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[(2-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-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): 0.10223568
• LogD (pH = 7.4): 0.88796043
• Log P: 0.9171925
• 摩尔折射率: 113.7511 cm^3
• 极化性: 39.21582 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: 0.46
• LOG S: -0.95
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6