N-(1-{7-[(2,4-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: 563841
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1OC)OC)C(C)C
• InChI: InChI=1S/C22H33N5O3/c1-6-20(28)23-21(15(2)3)22-25-24-19-9-10-26(11-12-27(19)22)14-16-7-8-17(29-4)13-18(16)30-5/h7-8,13,15,21H,6,9-12,14H2,1-5H3,(H,23,28)
• InChIKey: RKEPPBWJXMIKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-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-[(2,4-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-(2,4-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

JChem

• Acid pKa: 12.762719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11616487
• LogD (pH = 7.4): 1.4792278
• Log P: 1.7817585
• 摩尔折射率: 117.6254 cm^3
• 极化性: 44.843998 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: 1.17
• LOG S: -2.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4