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

• ChemBase编号: 449816
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CCC1COCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CCC1COCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(20-16-2-3-16)5-4-17-12-18-13-22(8-1-9-23(18)21-17)10-6-15-7-11-25-14-15/h12,15-16H,1-11,13-14H2,(H,20,24)
• InChIKey: KUWCHENGCQHFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(oxolan-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(oxolan-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[2-(tetrahydro-3-furanyl)ethyl]-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: 15.460427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.305409
• LogD (pH = 7.4): -0.53355116
• Log P: 0.4112563
• 摩尔折射率: 108.9864 cm^3
• 极化性: 37.763794 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7