N-(2-{7-[(2,4,5-trimethylphenyl)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: 316615
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C24H30N6O/c1-17-13-19(3)21(14-18(17)2)16-29-10-7-23-28-27-22(30(23)12-11-29)6-9-26-24(31)20-5-4-8-25-15-20/h4-5,8,13-15H,6-7,9-12,16H2,1-3H3,(H,26,31)
• InChIKey: HDTVWMMNRCPVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4,5-trimethylphenyl)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-(2-{7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-{2-[7-(2,4,5-trimethylbenzyl)-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: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12057539
• LogD (pH = 7.4): 1.6491755
• Log P: 2.3540847
• 摩尔折射率: 124.9192 cm^3
• 极化性: 46.205143 Å^3
• 极化表面积: 75.94 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: 1.67
• LOG S: -5.11
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6