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

• ChemBase编号: 486134
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)OC)OC)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C21H31N5O3/c1-5-15(2)21(27)22-13-20-24-23-19-6-7-25(8-9-26(19)20)14-16-10-17(28-3)12-18(11-16)29-4/h10-12,15H,5-9,13-14H2,1-4H3,(H,22,27)
• InChIKey: BFOUIMGYGDUJBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.007566
• LogD (pH = 7.4): 0.73308563
• Log P: 1.3130541
• 摩尔折射率: 113.3114 cm^3
• 极化性: 43.00609 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.65
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5