N-{2-[7-(2-chloro-6-fluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide

• ChemBase编号: 339618
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(C(=O)c1c(F)cccc1Cl)CC2
• Canonical SMILES: CC(C(=O)NCCc1nnc2n1CCN(CC2)C(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H23ClFN5O2/c1-12(2)18(27)22-8-6-15-23-24-16-7-9-25(10-11-26(15)16)19(28)17-13(20)4-3-5-14(17)21/h3-5,12H,6-11H2,1-2H3,(H,22,27)
• InChIKey: JWTNWRGFBPCPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2-chloro-6-fluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[7-(2-chloro-6-fluorobenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide
• 别名: N-{2-[7-(2-chloro-6-fluorobenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.984068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5241004
• LogD (pH = 7.4): 1.524182
• Log P: 1.5241829
• 摩尔折射率: 105.8337 cm^3
• 极化性: 39.263523 Å^3
• 极化表面积: 80.12 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: -0.35
• LOG S: -5.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4