N-(1-{7-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

• ChemBase编号: 468015
• 分子式: C22H27F2N5O2
• 平均质量: 431.4788864
• 单一同位素质量: 431.21328157
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1c(cc(cc1)F)F)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)/C=C/c1ccc(cc1F)F)C(C)C
• InChI: InChI=1S/C22H27F2N5O2/c1-4-19(30)25-21(14(2)3)22-27-26-18-9-10-28(11-12-29(18)22)20(31)8-6-15-5-7-16(23)13-17(15)24/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,25,30)/b8-6+
• InChIKey: WGZKLMVJNMBSNQ-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• IUPAC传统名: N-(1-{7-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• 别名: N-(1-{7-[(2E)-3-(2,4-difluorophenyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.872289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2443063
• LogD (pH = 7.4): 2.2443562
• Log P: 2.2443583
• 摩尔折射率: 115.2066 cm^3
• 极化性: 42.569004 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -5.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4