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

• ChemBase编号: 397618
• 分子式: C21H29F2N5O2
• 平均质量: 421.4840664
• 单一同位素质量: 421.22893163
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)F)F)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1F)F)CC(C)C
• InChI: InChI=1S/C21H29F2N5O2/c1-14(2)10-18(24-20(29)13-30-3)21-26-25-19-6-7-27(8-9-28(19)21)12-15-4-5-16(22)11-17(15)23/h4-5,11,14,18H,6-10,12-13H2,1-3H3,(H,24,29)
• InChIKey: CYQKTLSKGOZHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.066909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34098384
• LogD (pH = 7.4): 1.3742354
• Log P: 1.8744626
• 摩尔折射率: 111.6363 cm^3
• 极化性: 41.746803 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: 1.34
• LOG S: -3.33
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6