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

• ChemBase编号: 776532
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C1CCOCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)C1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c25-20(21-16-4-1-2-5-16)7-6-17-14-19-15-23(10-3-11-24(19)22-17)18-8-12-26-13-9-18/h14,16,18H,1-13,15H2,(H,21,25)
• InChIKey: YWANEBXJGIKNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(oxan-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(oxan-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(tetrahydro-2H-pyran-4-yl)-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: 15.473863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.629608
• LogD (pH = 7.4): 0.13482998
• Log P: 0.8397929
• 摩尔折射率: 113.3704 cm^3
• 极化性: 39.602825 Å^3
• 极化表面积: 59.39 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: 2.33
• LOG S: -3.82
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5