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

• ChemBase编号: 560216
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c12n(nc(c1)CNC(=O)CCCc1ccc(F)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-2-11-25-12-4-13-26-20(16-25)14-19(24-26)15-23-21(27)6-3-5-17-7-9-18(22)10-8-17/h7-10,14H,2-6,11-13,15-16H2,1H3,(H,23,27)
• InChIKey: IXYCMXXTKJXDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide
• 别名: 4-(4-fluorophenyl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.934961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0095806755
• LogD (pH = 7.4): 1.7279855
• Log P: 2.922535
• 摩尔折射率: 117.0859 cm^3
• 极化性: 40.40179 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8