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)pyridine-3-carboxamide

• ChemBase编号: 417140
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H26N6O/c30-23(20-9-4-12-24-18-20)25-13-10-21-26-27-22-11-15-28(16-17-29(21)22)14-5-8-19-6-2-1-3-7-19/h1-9,12,18H,10-11,13-17H2,(H,25,30)/b8-5+
• InChIKey: UFSFWCRPJOYQCK-VMPITWQZSA-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)pyridine-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)pyridine-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)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62529415
• LogD (pH = 7.4): 1.0383012
• Log P: 1.4237362
• 摩尔折射率: 120.1142 cm^3
• 极化性: 44.430702 Å^3
• 极化表面积: 75.94 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: 0.75
• LOG S: -4.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7