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

• ChemBase编号: 828850
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1c(F)cccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c21-19-5-2-1-4-15(19)13-24-10-3-11-25-18(14-24)12-17(23-25)8-9-20(26)22-16-6-7-16/h1-2,4-5,12,16H,3,6-11,13-14H2,(H,22,26)
• InChIKey: ONSTXKPXNNSSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(2-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[(2-fluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-[5-(2-fluorobenzyl)-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: 15.418455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.036655705
• LogD (pH = 7.4): 1.5564908
• Log P: 1.8566445
• 摩尔折射率: 110.5219 cm^3
• 极化性: 37.83853 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6