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

• ChemBase编号: 519991
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(CN(C(=O)CCn2ncc(c2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCn1ncc(c1)C)C
• InChI: InChI=1S/C22H31FN4O/c1-17(2)21-16-26(22(28)9-12-27-14-18(3)13-24-27)11-4-10-25(21)15-19-5-7-20(23)8-6-19/h5-8,13-14,17,21H,4,9-12,15-16H2,1-3H3
• InChIKey: OCTXNEORGPVJNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6702357
• LogD (pH = 7.4): 2.4439034
• Log P: 3.3482575
• 摩尔折射率: 121.5611 cm^3
• 极化性: 42.248276 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: 3.63
• LOG S: -5.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6