N-({7-[(2-chloro-4,5-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: 437372
• 分子式: C21H30ClN5O3
• 平均质量: 435.9476
• 单一同位素质量: 435.20371753
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)c(cc1Cl)OC)C
• InChI: InChI=1S/C21H30ClN5O3/c1-5-14(2)21(28)23-12-20-25-24-19-6-7-26(8-9-27(19)20)13-15-10-17(29-3)18(30-4)11-16(15)22/h10-11,14H,5-9,12-13H2,1-4H3,(H,23,28)
• InChIKey: PEDQRNGPPQAVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-chloro-4,5-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-[(2-chloro-4,5-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-(2-chloro-4,5-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: 12.846409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3019742
• LogD (pH = 7.4): 1.4142624
• Log P: 1.9170988
• 摩尔折射率: 118.1162 cm^3
• 极化性: 44.906204 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: 1.21
• LOG S: -3.1
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5