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

• ChemBase编号: 314256
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1ccc(F)cc1)CC2)CNC(=O)C1CC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCn2c(CC1)nnc2CNC(=O)C1CC1
• InChI: InChI=1S/C20H22FN5O2/c21-16-6-1-14(2-7-16)3-8-19(27)25-10-9-17-23-24-18(26(17)12-11-25)13-22-20(28)15-4-5-15/h1-3,6-8,15H,4-5,9-13H2,(H,22,28)/b8-3+
• InChIKey: JZOFFMIXOGMWEG-FPYGCLRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7246007
• LogD (pH = 7.4): 0.72465575
• Log P: 0.7246572
• 摩尔折射率: 104.273 cm^3
• 极化性: 38.458237 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -4.84
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5