N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide

• ChemBase编号: 641737
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(Cn1nnc2c(c1=O)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16N6O2/c23-15(17-8-14-10-5-3-7-12(10)18-19-14)9-22-16(24)11-4-1-2-6-13(11)20-21-22/h1-2,4,6H,3,5,7-9H2,(H,17,23)(H,18,19)
• InChIKey: MVENNYACUUTGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• 别名: 2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.876647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7891726
• LogD (pH = 7.4): 1.7892826
• Log P: 1.7892853
• 摩尔折射率: 91.5718 cm^3
• 极化性: 31.943441 Å^3
• 极化表面积: 102.81 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.27
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4