N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]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: 359051
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n12c(nnc1CCN(Cc1c(OCC=C)cccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H30N6O2/c1-2-16-33-22-8-4-3-7-21(22)19-30-13-11-23-28-29-24(31(23)15-14-30)18-27-25(32)10-9-20-6-5-12-26-17-20/h2-8,12,17H,1,9-11,13-16,18-19H2,(H,27,32)
• InChIKey: SSBHKDQGRIGVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]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-{[2-(prop-2-en-1-yloxy)phenyl]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-[2-(allyloxy)benzyl]-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: 13.064474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7394397
• LogD (pH = 7.4): 1.0682582
• Log P: 1.5751204
• 摩尔折射率: 129.3745 cm^3
• 极化性: 48.927288 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.34
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10