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

• ChemBase编号: 554906
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)COC(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)27-12-18(26)24-8-5-15(6-9-24)19-22-21-17(25(19)16-3-4-16)11-23-10-7-20-13-23/h7,10,13-16H,3-6,8-9,11-12H2,1-2H3
• InChIKey: NUKKCLFIOQWOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-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-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-isopropoxyethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-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): -0.60319805
• LogD (pH = 7.4): -0.13845222
• Log P: -0.07774332
• 摩尔折射率: 103.187 cm^3
• 极化性: 38.77427 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: 0.06
• LOG S: -3.28
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7