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

• ChemBase编号: 541006
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)c1oc(cc1)OC)C2
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O4/c1-26-18-8-6-16(27-18)19(25)22-9-2-10-23-15(12-22)11-14(21-23)5-7-17(24)20-13-3-4-13/h6,8,11,13H,2-5,7,9-10,12H2,1H3,(H,20,24)
• InChIKey: UKZDGBKCJMRURJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.062355477
• LogD (pH = 7.4): 0.062404003
• Log P: 0.06240463
• 摩尔折射率: 108.742 cm^3
• 极化性: 37.204422 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.46
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6