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

• ChemBase编号: 383758
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OC)ccc1)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-14(21-20(26)16-6-7-16)19-23-22-18-8-9-24(10-11-25(18)19)13-15-4-3-5-17(12-15)27-2/h3-5,12,14,16H,6-11,13H2,1-2H3,(H,21,26)
• InChIKey: GAQDNZKVEHNHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 12.905022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2566383
• LogD (pH = 7.4): 0.49656072
• Log P: 1.1311951
• 摩尔折射率: 104.9389 cm^3
• 极化性: 39.752926 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5