1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 608834
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Cn2nc3c(c2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C20H26N6O/c1-20(2,3)18-13-26(23-21-18)16-8-10-24(11-9-16)19(27)14-25-12-15-6-4-5-7-17(15)22-25/h4-7,12-13,16H,8-11,14H2,1-3H3
• InChIKey: XCWIQWDOOZRIMO-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-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(indazol-2-yl)ethanone
• 别名: 2-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6825805
• LogD (pH = 7.4): 2.6825988
• Log P: 2.682599
• 摩尔折射率: 125.8151 cm^3
• 极化性: 40.82846 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: 1.83
• LOG S: -3.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4