N-(2-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 339596
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(C/C(=C/c1ccccc1)/Cl)CC2
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H24ClN5O2/c23-19(14-17-4-2-1-3-5-17)15-27-10-7-21-26-25-20(28(21)12-11-27)6-9-24-22(29)18-8-13-30-16-18/h1-5,8,13-14,16H,6-7,9-12,15H2,(H,24,29)/b19-14-
• InChIKey: BMBNAOLVYYWOTQ-RGEXLXHISA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• IUPAC传统名: N-(2-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• 别名: N-(2-{7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-furamide

理论计算性质

JChem

• 摩尔折射率: 119.5007 cm^3
• 极化性: 44.048286 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.037601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0681123
• LogD (pH = 7.4): 1.9770616
• Log P: 2.0184174

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.59