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

• ChemBase编号: 407735
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(=O)CCN(Cc2c(n(nc2)CC)C)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-5-27-17(4)19(12-24-27)14-25-11-10-22(28)26(21(15-25)16(2)3)13-18-6-8-20(23)9-7-18/h6-9,12,16,21H,5,10-11,13-15H2,1-4H3
• InChIKey: QKVJLORTPHGNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-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): 0.8681769
• LogD (pH = 7.4): 2.6209044
• Log P: 3.2539978
• 摩尔折射率: 122.0764 cm^3
• 极化性: 42.163654 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.22
• LOG S: -4.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6