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

• ChemBase编号: 384679
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)C(NC(=O)C1CC1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-14(21-20(26)16-5-6-16)19-23-22-18-9-10-24(11-12-25(18)19)13-15-3-7-17(27-2)8-4-15/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3,(H,21,26)
• InChIKey: CWZZJCBWISRHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-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-[(4-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-(4-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: 12.935441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3001972
• LogD (pH = 7.4): 0.45961192
• Log P: 1.1311951
• 摩尔折射率: 104.9389 cm^3
• 极化性: 39.752895 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: -2.82
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5