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

• ChemBase编号: 400220
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OC)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C21H29N5O3/c1-14(22-21(27)16-5-6-16)20-24-23-19-8-9-25(10-11-26(19)20)13-15-4-7-17(28-2)18(12-15)29-3/h4,7,12,14,16H,5-6,8-11,13H2,1-3H3,(H,22,27)
• InChIKey: SXAGBUMOUWMSAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.844677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3460361
• LogD (pH = 7.4): 0.3943805
• Log P: 0.97352374
• 摩尔折射率: 111.4021 cm^3
• 极化性: 42.285286 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5