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

• ChemBase编号: 421995
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H24N6O2/c1-25-12-16(24)21-9-5-13(6-10-21)17-20-19-15(23(17)14-3-4-14)11-22-8-2-7-18-22/h2,7-8,13-14H,3-6,9-12H2,1H3
• InChIKey: WVGCYHUGXQPLMU-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-methoxyethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5287442
• LogD (pH = 7.4): -0.5284757
• Log P: -0.5284723
• 摩尔折射率: 105.0715 cm^3
• 极化性: 35.102226 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.64
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6