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

• ChemBase编号: 733331
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(Cc2c(F)cccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29FN4O/c1-16-19(17(2)24(3)23-16)9-10-21(27)26-12-6-11-25(13-14-26)15-18-7-4-5-8-20(18)22/h4-5,7-8H,6,9-15H2,1-3H3
• InChIKey: CDJYBWIBWWSKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(2-fluorobenzyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): 0.54054487
• LogD (pH = 7.4): 2.022897
• Log P: 2.2290182
• 摩尔折射率: 117.9713 cm^3
• 极化性: 40.24675 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5