N-(2-{7-[(4-methoxynaphthalen-1-yl)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: 481704
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C26H28N6O2/c1-34-23-9-8-20(21-6-2-3-7-22(21)23)18-31-14-11-25-30-29-24(32(25)16-15-31)10-13-28-26(33)19-5-4-12-27-17-19/h2-9,12,17H,10-11,13-16,18H2,1H3,(H,28,33)
• InChIKey: UMQXLWGOASPFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-methoxynaphthalen-1-yl)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-[(4-methoxynaphthalen-1-yl)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-[(4-methoxy-1-naphthyl)methyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.73693144
• LogD (pH = 7.4): 1.0196537
• Log P: 1.6456261
• 摩尔折射率: 132.709 cm^3
• 极化性: 50.936676 Å^3
• 极化表面积: 85.17 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: 1.37
• LOG S: -4.84
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6