4-methoxy-N-[2-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

• ChemBase编号: 460330
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)21-6-4-20(5-7-21)18-30-15-13-25-29-28-24(31(25)17-16-30)12-14-27-26(32)22-8-10-23(33-3)11-9-22/h4-11,19H,12-18H2,1-3H3,(H,27,32)
• InChIKey: UNEGDNKOAICFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• IUPAC传统名: N-(2-{7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methoxybenzamide
• 别名: N-{2-[7-(4-isopropylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5916304
• LogD (pH = 7.4): 2.361805
• Log P: 3.118831
• 摩尔折射率: 132.6065 cm^3
• 极化性: 49.772125 Å^3
• 极化表面积: 72.28 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: 2.66
• LOG S: -5.66
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6