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

• ChemBase编号: 369468
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n12c(nnc1CCN(C(=O)c1cc(c3occc3)ccc1)CC2)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H23N5O3/c28-21(15-6-7-15)23-14-20-25-24-19-8-9-26(10-11-27(19)20)22(29)17-4-1-3-16(13-17)18-5-2-12-30-18/h1-5,12-13,15H,6-11,14H2,(H,23,28)
• InChIKey: DAQKISSEYYXMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(furan-2-yl)benzoyl]-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-[3-(furan-2-yl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-({7-[3-(2-furyl)benzoyl]-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: 13.0286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78411365
• LogD (pH = 7.4): 0.7841681
• Log P: 0.78416973
• 摩尔折射率: 111.838 cm^3
• 极化性: 42.835564 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -4.97
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5