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

• ChemBase编号: 475170
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1n(cc(c1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25FN4O/c1-22-14-17(13-21-22)6-7-19(25)24-9-3-8-23(10-11-24)15-16-4-2-5-18(20)12-16/h2,4-5,12-14H,3,6-11,15H2,1H3
• InChIKey: RXSRAPRHLANAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(3-fluorobenzyl)-4-[3-(1-methyl-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): 0.054899167
• LogD (pH = 7.4): 1.6231263
• Log P: 1.8980867
• 摩尔折射率: 108.2301 cm^3
• 极化性: 36.72686 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: 1.71
• LOG S: -3.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5