2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 733927
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: N1(C(CN(CC(=O)Nc2cn(nc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN5O/c1-16(2)20-14-26(15-21(28)24-19-11-23-25(3)13-19)9-4-10-27(20)12-17-5-7-18(22)8-6-17/h5-8,11,13,16,20H,4,9-10,12,14-15H2,1-3H3,(H,24,28)
• InChIKey: NSBKORAZNABBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.436425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50664634
• LogD (pH = 7.4): 1.1823448
• Log P: 2.6086392
• 摩尔折射率: 122.4123 cm^3
• 极化性: 41.92414 Å^3
• 极化表面积: 53.4 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: 2.89
• LOG S: -4.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6