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

• ChemBase编号: 588298
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCc2cn(nc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N6OS/c1-23-10-15(9-22-23)4-5-18(26)24-7-2-3-16(11-24)19-20-6-8-25(19)12-17-13-27-14-21-17/h6,8-10,13-14,16H,2-5,7,11-12H2,1H3
• InChIKey: TZEHRRCFZBGVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[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-{3-[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]-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): 0.6012899
• LogD (pH = 7.4): 1.2166191
• Log P: 1.2424506
• 摩尔折射率: 115.7188 cm^3
• 极化性: 39.67439 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: 0.09
• LOG S: -3.39
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6