N-({7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 486912
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C24H30N6O2/c1-18-14-20(5-7-21(18)32-2)17-29-11-9-22-27-28-23(30(22)13-12-29)16-26-24(31)8-6-19-4-3-10-25-15-19/h3-5,7,10,14-15H,6,8-9,11-13,16-17H2,1-2H3,(H,26,31)
• InChIKey: BNKSVOHOCKIVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(4-methoxy-3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.229691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1850234
• LogD (pH = 7.4): 0.6678967
• Log P: 1.357292
• 摩尔折射率: 125.253 cm^3
• 极化性: 47.252922 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.91
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7