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

• ChemBase编号: 644810
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)[C@@H]1OCCC1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCCN(C2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C18H26N4O3/c23-17(19-13-4-5-13)7-6-14-11-15-12-21(8-2-9-22(15)20-14)18(24)16-3-1-10-25-16/h11,13,16H,1-10,12H2,(H,19,23)/t16-/m1/s1
• InChIKey: NRGFFPWMSGPERE-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(2R)-oxolane-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-[(2R)-oxolane-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(2R)-tetrahydro-2-furanylcarbonyl]-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: 15.25633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34005314
• LogD (pH = 7.4): -0.34000462
• Log P: -0.340004
• 摩尔折射率: 103.7038 cm^3
• 极化性: 35.72595 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5