N-({7-[(4-methoxynaphthalen-1-yl)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: 351485
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: n12c(nnc1CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C27H30N6O2/c1-35-24-10-9-21(22-6-2-3-7-23(22)24)19-32-14-12-25-30-31-26(33(25)16-15-32)18-29-27(34)11-8-20-5-4-13-28-17-20/h2-7,9-10,13,17H,8,11-12,14-16,18-19H2,1H3,(H,29,34)
• InChIKey: KZAZRSPNWZQFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)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-1-naphthyl)methyl]-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: 13.324916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.632553
• LogD (pH = 7.4): 1.2088978
• Log P: 1.8333473
• 摩尔折射率: 136.662 cm^3
• 极化性: 52.99637 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: 1.09
• LOG S: -4.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7