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

• ChemBase编号: 579379
• 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)CCc2cn(nc2)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N6OS/c1-23-11-15(10-22-23)2-3-18(26)24-7-4-16(5-8-24)19-20-6-9-25(19)12-17-13-27-14-21-17/h6,9-11,13-14,16H,2-5,7-8,12H2,1H3
• InChIKey: XYVWZEIDWCGNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 0.43138048
• LogD (pH = 7.4): 1.0591488
• Log P: 1.0865431
• 摩尔折射率: 115.8728 cm^3
• 极化性: 39.674477 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: 0.04
• LOG S: -3.35
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6