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

• ChemBase编号: 455631
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)20(26)21-9-7-18-22-23-19-8-10-24(11-12-25(18)19)14-16-5-4-6-17(13-16)27-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,21,26)
• InChIKey: FRKSDFGGGYLOKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1757216
• LogD (pH = 7.4): 0.5852044
• Log P: 1.2631694
• 摩尔折射率: 106.9466 cm^3
• 极化性: 40.478725 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: -0.14
• LOG S: -3.09
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5