N-(2-{7-[(2E)-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: 355322
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c28-22(19-10-16-29-17-19)23-11-8-20-24-25-21-9-13-26(14-15-27(20)21)12-4-7-18-5-2-1-3-6-18/h1-7,10,16-17H,8-9,11-15H2,(H,23,28)/b7-4+
• InChIKey: ABFLLWFZFYERHO-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-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-[(2E)-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-[(2E)-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

• Acid pKa: 14.037601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26227117
• LogD (pH = 7.4): 1.3962839
• Log P: 1.7816542
• 摩尔折射率: 114.7845 cm^3
• 极化性: 42.198895 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.5
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7