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

• ChemBase编号: 359011
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)OC)C
• InChI: InChI=1S/C22H33N5O2/c1-6-15(2)22(28)23-13-21-25-24-20-7-8-26(9-10-27(20)21)14-18-11-17(4)19(29-5)12-16(18)3/h11-12,15H,6-10,13-14H2,1-5H3,(H,23,28)
• InChIKey: SBUBNZVVEQCRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-2,5-dimethylphenyl)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-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• 别名: N-{[7-(4-methoxy-2,5-dimethylbenzyl)-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: 13.3559065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.066817366
• LogD (pH = 7.4): 1.8265538
• Log P: 2.4975681
• 摩尔折射率: 116.9306 cm^3
• 极化性: 44.0053 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.7
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5