N-({7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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: 436380
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1c(OC)cccc1)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H30N6O2/c1-33-22-9-3-2-7-21(22)8-5-14-30-15-12-23-28-29-24(31(23)17-16-30)19-27-25(32)11-10-20-6-4-13-26-18-20/h2-9,13,18H,10-12,14-17,19H2,1H3,(H,27,32)/b8-5+
• InChIKey: XTCNLVYWNWWXAP-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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: 13.26862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35758945
• LogD (pH = 7.4): 1.2329626
• Log P: 1.4537863
• 摩尔折射率: 130.5304 cm^3
• 极化性: 49.00504 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8