N-(3-methyl-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}butyl)furan-2-carboxamide

• ChemBase编号: 566616
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccccc1)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C=C/c1ccccc1)NC(=O)c1ccco1)C
• InChI: InChI=1S/C25H31N5O2/c1-19(2)18-21(26-25(31)22-11-7-17-32-22)24-28-27-23-12-14-29(15-16-30(23)24)13-6-10-20-8-4-3-5-9-20/h3-11,17,19,21H,12-16,18H2,1-2H3,(H,26,31)/b10-6+
• InChIKey: CNBZQMNEUZLLCA-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-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}butyl)furan-2-carboxamide
• IUPAC传统名: N-(3-methyl-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}butyl)furan-2-carboxamide
• 别名: N-(3-methyl-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}butyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3373861
• LogD (pH = 7.4): 2.9569273
• Log P: 3.287517
• 摩尔折射率: 128.1301 cm^3
• 极化性: 47.722813 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.29
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7