2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 540072
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6OS/c1-14-8-15(2)25(22-14)11-18(26)23-6-3-4-16(9-23)19-20-5-7-24(19)10-17-12-27-13-21-17/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3
• InChIKey: MRNKIAFYGQFMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-[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): 0.32547387
• LogD (pH = 7.4): 0.9431865
• Log P: 0.9690484
• 摩尔折射率: 115.636 cm^3
• 极化性: 39.599125 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.8
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5