N-({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}methyl)cyclopropanecarboxamide

• ChemBase编号: 379108
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccccc1)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-20(17-8-9-17)21-15-19-23-22-18-10-12-24(13-14-25(18)19)11-4-7-16-5-2-1-3-6-16/h1-7,17H,8-15H2,(H,21,26)/b7-4+
• InChIKey: PZALONUCVKXAMR-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-({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}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-({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}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6783216
• LogD (pH = 7.4): 0.96608454
• Log P: 1.3300177
• 摩尔折射率: 104.3004 cm^3
• 极化性: 38.9039 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: 0.23
• LOG S: -3.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6