N-(1-{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)cyclopropanecarboxamide

• ChemBase编号: 460250
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccccc1)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-16(22-21(27)18-9-10-18)20-24-23-19-11-13-25(14-15-26(19)20)12-5-8-17-6-3-2-4-7-17/h2-8,16,18H,9-15H2,1H3,(H,22,27)/b8-5+
• InChIKey: GQNFBCIOISLZIL-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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)cyclopropanecarboxamide
• IUPAC传统名: N-(1-{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)cyclopropanecarboxamide
• 别名: N-(1-{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)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.050717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.051599234
• LogD (pH = 7.4): 1.5680528
• Log P: 1.898782
• 摩尔折射率: 108.7943 cm^3
• 极化性: 40.745705 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: 0.54
• LOG S: -3.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6