N-cyclopropyl-3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 551980
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-10-18(14(2)27-13)20(26)23-8-3-9-24-17(12-23)11-16(22-24)6-7-19(25)21-15-4-5-15/h10-11,15H,3-9,12H2,1-2H3,(H,21,25)
• InChIKey: LICDBTRIQQCSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(2,5-dimethyl-3-furoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Log P: 0.60990644
• 摩尔折射率: 113.4474 cm^3
• 极化性: 38.17017 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.188123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6098572
• LogD (pH = 7.4): 0.6099058

Provided by Chembridge

• Log P: 0.3
• LOG S: -3.47
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1