1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 482268
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H24N6OS/c1-3-25-17(9-14(2)22-25)19(26)24-7-4-5-15(10-24)18-20-6-8-23(18)11-16-12-27-13-21-16/h6,8-9,12-13,15H,3-5,7,10-11H2,1-2H3
• InChIKey: QSNZDSYCOLJCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-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): 0.58472824
• LogD (pH = 7.4): 1.2000645
• Log P: 1.2258958
• 摩尔折射率: 116.284 cm^3
• 极化性: 39.39483 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: -0.64
• LOG S: -2.77
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5