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

• ChemBase编号: 530961
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)22-10-8-21(9-11-22)18-29-13-12-23-27-28-24(30(23)15-14-29)17-26-25(31)16-20-6-4-3-5-7-20/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: PTCVCNOGYZQDPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49728492
• LogD (pH = 7.4): 2.2669942
• Log P: 3.0196548
• 摩尔折射率: 125.4953 cm^3
• 极化性: 47.47811 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: 2.6
• LOG S: -4.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6