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

• ChemBase编号: 772575
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nn(cc1)C)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6OS/c1-21-7-4-15(20-21)17(24)23-6-2-3-13(9-23)16-18-5-8-22(16)10-14-11-25-12-19-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
• InChIKey: SPQJHBABNJFMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-methylpyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-3-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): 0.5625105
• LogD (pH = 7.4): 1.177737
• Log P: 1.2035668
• 摩尔折射率: 106.6944 cm^3
• 极化性: 35.80961 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.63
• LOG S: -1.72
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4