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

• ChemBase编号: 692534
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(26)15(2)23-11-6-12-24-17(14-23)13-16(21-24)7-8-18(25)22-9-4-5-10-22/h13,15H,3-12,14H2,1-2H3,(H,20,26)
• InChIKey: VZVSNWMUKMNZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• IUPAC传统名: N-ethyl-2-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• 别名: N-ethyl-2-[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.447481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2131692
• LogD (pH = 7.4): -0.09887277
• Log P: -0.026332581
• 摩尔折射率: 112.9654 cm^3
• 极化性: 39.015266 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6