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

• ChemBase编号: 508236
• 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)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6OS/c1-21-6-4-15(20-21)17(24)22-7-2-13(3-8-22)16-18-5-9-23(16)10-14-11-25-12-19-14/h4-6,9,11-13H,2-3,7-8,10H2,1H3
• InChIKey: GQPJTIHOOKCKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-methylpyrazole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): 0.39259884
• LogD (pH = 7.4): 1.0202663
• Log P: 1.0476594
• 摩尔折射率: 106.8484 cm^3
• 极化性: 35.809696 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: -1.67
• LOG S: -1.68
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4