4-[(4-fluorophenyl)methyl]-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 438890
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCCn1ncc(c1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCn2ncc(c2)C)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H31FN4O/c1-17(2)21-16-25(10-4-11-26-14-18(3)13-24-26)12-9-22(28)27(21)15-19-5-7-20(23)8-6-19/h5-8,13-14,17,21H,4,9-12,15-16H2,1-3H3
• InChIKey: SMJPBSHQZWCEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[3-(4-methylpyrazol-1-yl)propyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.183368
• LogD (pH = 7.4): 1.8076472
• Log P: 3.3482575
• 摩尔折射率: 121.5611 cm^3
• 极化性: 42.168945 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7