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

• ChemBase编号: 405963
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n12c(nnc1CCN(Cc1cc3c(cc1)cccc3)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-3-17(2)23(29)24-15-22-26-25-21-10-11-27(12-13-28(21)22)16-18-8-9-19-6-4-5-7-20(19)14-18/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,29)
• InChIKey: RVNDFRBFXRRPLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5272455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16578877
• LogD (pH = 7.4): 1.9283309
• Log P: 2.6178734
• 摩尔折射率: 116.8352 cm^3
• 极化性: 45.47906 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: 1.94
• LOG S: -4.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5