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

• ChemBase编号: 554419
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)C(C)C)C)cc(c1)OC
• InChI: InChI=1S/C21H31N5O3/c1-14(2)21(27)22-15(3)20-24-23-19-6-7-25(8-9-26(19)20)13-16-10-17(28-4)12-18(11-16)29-5/h10-12,14-15H,6-9,13H2,1-5H3,(H,22,27)
• InChIKey: KMDZNLWUHQACAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,5-dimethoxyphenyl)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-(1-{7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• 别名: N-{1-[7-(3,5-dimethoxybenzyl)-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: 12.914017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84654206
• LogD (pH = 7.4): 0.88599986
• Log P: 1.4372497
• 摩尔折射率: 113.2043 cm^3
• 极化性: 43.005886 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: 0.56
• LOG S: -2.96
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4