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

• ChemBase编号: 363673
• 分子式: C20H25ClFN5O
• 平均质量: 405.8968032
• 单一同位素质量: 405.17316635
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H25ClFN5O/c21-16-5-2-6-17(22)15(16)13-26-10-8-19-25-24-18(27(19)12-11-26)7-9-23-20(28)14-3-1-4-14/h2,5-6,14H,1,3-4,7-13H2,(H,23,28)
• InChIKey: PZWLLCUBBGSNBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06465691
• LogD (pH = 7.4): 1.6500075
• Log P: 2.14843
• 摩尔折射率: 108.3034 cm^3
• 极化性: 40.664288 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6