2-(1H-1,2,3-benzotriazol-1-yl)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 817562
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)Cn1nnc2c1cccc2
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C17H20N6O/c1-12-10-18-23(13-6-2-3-7-13)17(12)19-16(24)11-22-15-9-5-4-8-14(15)20-21-22/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,19,24)
• InChIKey: PDUQBRFTUSLNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3-benzotriazol-1-yl)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-1-yl)-N-(2-cyclopentyl-4-methylpyrazol-3-yl)acetamide
• 别名: 2-(1H-1,2,3-benzotriazol-1-yl)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.545896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7224538
• LogD (pH = 7.4): 2.7225168
• Log P: 2.7225177
• 摩尔折射率: 113.2471 cm^3
• 极化性: 35.214733 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.78
• LOG S: -3.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4