N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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: 709572
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n12c(nnc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CNC(=O)CCc1cnccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C26H32N6O3/c1-19(13-21-4-6-22-23(14-21)35-18-34-22)17-31-10-8-24-29-30-25(32(24)12-11-31)16-28-26(33)7-5-20-3-2-9-27-15-20/h2-4,6,9,14-15,19H,5,7-8,10-13,16-18H2,1H3,(H,28,33)
• InChIKey: GHDPUIVUDZCHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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: 13.3874035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3494514
• LogD (pH = 7.4): 0.46377027
• Log P: 1.722978
• 摩尔折射率: 133.3431 cm^3
• 极化性: 50.894043 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.56
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9