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

• ChemBase编号: 720784
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H22N6OS/c1-13-16(10-22(2)21-13)18(25)24-6-3-4-14(8-24)17-19-5-7-23(17)9-15-11-26-12-20-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3
• InChIKey: WAPCQDXIGWBLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-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): 0.30788717
• LogD (pH = 7.4): 0.923255
• Log P: 0.94908667
• 摩尔折射率: 111.6579 cm^3
• 极化性: 37.56056 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: -0.55
• LOG S: -2.74
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4