N-{1-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 510173
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(n2c(nn1)CCN(CC2)CCCc1ccccc1)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)CCCc1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O2/c1-17(23-22(28)19-10-6-16-29-19)21-25-24-20-11-13-26(14-15-27(20)21)12-5-9-18-7-3-2-4-8-18/h2-4,6-8,10,16-17H,5,9,11-15H2,1H3,(H,23,28)
• InChIKey: MKXXLKLGXUNNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-{1-[7-(3-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• 别名: N-{1-[7-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.987588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68258095
• LogD (pH = 7.4): 1.075557
• Log P: 2.156721
• 摩尔折射率: 113.4939 cm^3
• 极化性: 42.29643 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: 1.34
• LOG S: -4.49
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7