1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 391902
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c25-13-16-11-23(21-20-16)10-14-5-7-22(8-6-14)18(26)12-24-17-4-2-1-3-15(17)9-19-24/h1-4,9,11,14,25H,5-8,10,12-13H2
• InChIKey: DPNRUCGMELROJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(indazol-1-yl)ethanone
• 别名: (1-{[1-(1H-indazol-1-ylacetyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16995388
• LogD (pH = 7.4): 0.16996585
• Log P: 0.16996615
• 摩尔折射率: 118.8824 cm^3
• 极化性: 37.757984 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.94
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5