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

• ChemBase编号: 836000
• 分子式: C28H31N5O
• 平均质量: 453.57864
• 单一同位素质量: 453.25286064
• SMILES: n12c(nnc1CCN(Cc1c3c(ccc1)cccc3)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccc2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C28H31N5O/c1-21(29-27(34)15-14-22-8-3-2-4-9-22)28-31-30-26-16-17-32(18-19-33(26)28)20-24-12-7-11-23-10-5-6-13-25(23)24/h2-13,21H,14-20H2,1H3,(H,29,34)
• InChIKey: LNSGMNVMRLJMDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3807286
• LogD (pH = 7.4): 3.135378
• Log P: 3.7774553
• 摩尔折射率: 136.8496 cm^3
• 极化性: 53.25934 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7