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

• ChemBase编号: 480775
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C
• InChI: InChI=1S/C24H30N6O2/c1-16-17(2)21(32-4)8-7-20(16)15-29-11-9-22-27-28-23(30(22)13-12-29)18(3)26-24(31)19-6-5-10-25-14-19/h5-8,10,14,18H,9,11-13,15H2,1-4H3,(H,26,31)
• InChIKey: RKTYCODTUIGACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-{1-[7-(4-methoxy-2,3-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.791164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37687814
• LogD (pH = 7.4): 1.3811021
• Log P: 2.0147436
• 摩尔折射率: 126.1357 cm^3
• 极化性: 46.9634 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.32
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5