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

• ChemBase编号: 360574
• 分子式: C19H21F2N5O2
• 平均质量: 389.3991464
• 单一同位素质量: 389.16633138
• SMILES: n12c(nnc1CCN(C(=O)Cc1cc(cc(c1)F)F)CC2)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCc1nnc2n1CCN(CC2)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H21F2N5O2/c20-14-7-12(8-15(21)10-14)9-18(27)25-4-3-16-23-24-17(26(16)6-5-25)11-22-19(28)13-1-2-13/h7-8,10,13H,1-6,9,11H2,(H,22,28)
• InChIKey: POEYDUIYBCLBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3,5-difluorophenyl)acetyl]-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-[2-(3,5-difluorophenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-({7-[2-(3,5-difluorophenyl)acetyl]-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: 12.964382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34221098
• LogD (pH = 7.4): 0.3422652
• Log P: 0.34226695
• 摩尔折射率: 98.7951 cm^3
• 极化性: 36.56449 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: 0.53
• LOG S: -4.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5