N-cyclopropyl-5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 377567
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1ccc(cc1)F)O)CCC2)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)O
• InChI: InChI=1S/C19H21FN4O3/c20-13-4-2-12(3-5-13)17(25)19(27)23-8-1-9-24-15(11-23)10-16(22-24)18(26)21-14-6-7-14/h2-5,10,14,17,25H,1,6-9,11H2,(H,21,26)
• InChIKey: BDJCCVSJROAJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(4-fluorophenyl)(hydroxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.405062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5654464
• LogD (pH = 7.4): 0.5654431
• Log P: 0.5654474
• 摩尔折射率: 107.64 cm^3
• 极化性: 36.272522 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4