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

• ChemBase编号: 463077
• 分子式: C22H32ClN5O3
• 平均质量: 449.97418
• 单一同位素质量: 449.21936759
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(OC)c(cc1Cl)OC)C(C)C
• InChI: InChI=1S/C22H32ClN5O3/c1-6-20(29)24-21(14(2)3)22-26-25-19-7-8-27(9-10-28(19)22)13-15-11-17(30-4)18(31-5)12-16(15)23/h11-12,14,21H,6-10,13H2,1-5H3,(H,24,29)
• InChIKey: PJCPWIPMRJXFJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.53
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 1.61

JChem

• 摩尔折射率: 122.4302 cm^3
• 极化性: 46.7403 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
• Acid pKa: 12.461641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1991525
• LogD (pH = 7.4): 1.9061948
• Log P: 2.3858032