1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 849124
• 分子式: C18H27ClN6O
• 平均质量: 378.89958
• 单一同位素质量: 378.19348719
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1CCC(n2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H27ClN6O/c1-12-17(19)13(2)24(21-12)11-16(26)23-8-6-14(7-9-23)25-10-15(20-22-25)18(3,4)5/h10,14H,6-9,11H2,1-5H3
• InChIKey: CBPBZVQBXPKAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2417946
• LogD (pH = 7.4): 2.2422423
• Log P: 2.242248
• 摩尔折射率: 124.2829 cm^3
• 极化性: 38.79246 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: 1.92
• LOG S: -3.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4