2-(1H-pyrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 847100
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(n2nccc2)CC)CC1)Cc1ncsc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nccn1Cc1cscn1)n1cccn1
• InChI: InChI=1S/C19H24N6OS/c1-2-17(25-8-3-6-22-25)19(26)23-9-4-15(5-10-23)18-20-7-11-24(18)12-16-13-27-14-21-16/h3,6-8,11,13-15,17H,2,4-5,9-10,12H2,1H3
• InChIKey: NRSPWIIJOKRKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 1-[2-(1H-pyrazol-1-yl)butanoyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91833234
• LogD (pH = 7.4): 1.5461017
• Log P: 1.5734961
• 摩尔折射率: 115.0667 cm^3
• 极化性: 39.753643 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: 0.84
• LOG S: -2.72
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6