N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 787228
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cc(oc1C)C)C1CCC1
• InChI: InChI=1S/C20H26N4O3/c1-13-9-18(14(2)27-13)19(25)21-11-16-10-17-12-23(7-4-8-24(17)22-16)20(26)15-5-3-6-15/h9-10,15H,3-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: HLEIQUXSDFPUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.4277 cm^3
• 极化性: 38.168888 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.411073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0217986
• LogD (pH = 7.4): 1.0218269
• Log P: 1.0218273