1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 456737
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COC(C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)27-13-18(26)23-10-6-15(7-11-23)19-22-21-17(25(19)16-4-5-16)12-24-9-3-8-20-24/h3,8-9,14-16H,4-7,10-13H2,1-2H3
• InChIKey: KMUJBAKKGJTLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-isopropoxyethanone
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isopropoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.811428
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24463876
• LogD (pH = 7.4): 0.24490727
• Log P: 0.24491069
• 摩尔折射率: 114.2389 cm^3
• 极化性: 38.76817 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.28
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7