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

• ChemBase编号: 362712
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(nnc1CCN(Cc1c(C)cccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-6-4-5-7-17(15)14-24-10-8-18-22-23-20(25(18)12-11-24)16(2)21-19(26)9-13-27-3/h4-7,16H,8-14H2,1-3H3,(H,21,26)
• InChIKey: ITFHKBGBLBKYHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.966738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4095776
• LogD (pH = 7.4): 0.35770312
• Log P: 1.0853827
• 摩尔折射率: 107.2705 cm^3
• 极化性: 40.41808 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: 0.33
• LOG S: -2.73
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6