2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 559597
• 分子式: C19H22ClFN6O2
• 平均质量: 420.8683832
• 单一同位素质量: 420.14767987
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1N(Cc2c(cc(cc2)F)Cl)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H22ClFN6O2/c20-14-8-13(21)4-3-12(14)11-26-7-5-22-19(29)15(26)9-18(28)23-10-17-25-24-16-2-1-6-27(16)17/h3-4,8,15H,1-2,5-7,9-11H2,(H,22,29)(H,23,28)
• InChIKey: YHUACMWPQSXCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.945768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09961669
• LogD (pH = 7.4): 0.01896509
• Log P: 0.020728443
• 摩尔折射率: 107.0479 cm^3
• 极化性: 40.123383 Å^3
• 极化表面积: 92.15 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.08
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6