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

• ChemBase编号: 442334
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)21(27)22-9-7-19-23-24-20-8-10-25(11-12-26(19)20)14-18-6-5-16(3)13-17(18)4/h5-6,13,15H,7-12,14H2,1-4H3,(H,22,27)
• InChIKey: LHHURYHRVYNRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-(2,4-dimethylbenzyl)-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: 15.540474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05749821
• LogD (pH = 7.4): 1.7108451
• Log P: 2.4476836
• 摩尔折射率: 110.5658 cm^3
• 极化性: 41.48605 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5