N-({7-[(2E)-3-(2,6-difluorophenyl)prop-2-enoyl]-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: 377124
• 分子式: C24H24F2N6O2
• 平均质量: 466.4831664
• 单一同位素质量: 466.19288048
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1c(F)cccc1F)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)/C=C/c1c(F)cccc1F)CCc1cccnc1
• InChI: InChI=1S/C24H24F2N6O2/c25-19-4-1-5-20(26)18(19)7-9-24(34)31-12-10-21-29-30-22(32(21)14-13-31)16-28-23(33)8-6-17-3-2-11-27-15-17/h1-5,7,9,11,15H,6,8,10,12-14,16H2,(H,28,33)/b9-7+
• InChIKey: WRNBIRADLHPNKZ-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2,6-difluorophenyl)prop-2-enoyl]-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-(2,6-difluorophenyl)prop-2-enoyl]-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-(2,6-difluorophenyl)-2-propenoyl]-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: 13.043284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0568308
• LogD (pH = 7.4): 1.1474751
• Log P: 1.148799
• 摩尔折射率: 124.2562 cm^3
• 极化性: 45.740475 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -5.91
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7