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

• ChemBase编号: 666051
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(CN(C(=O)CCn2nccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H29FN4O/c1-17(2)20-16-25(21(27)9-14-26-13-3-10-23-26)12-4-11-24(20)15-18-5-7-19(22)8-6-18/h3,5-8,10,13,17,20H,4,9,11-12,14-16H2,1-2H3
• InChIKey: HOHMCHBXHABWKH-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-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(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): 0.15680236
• LogD (pH = 7.4): 1.9304819
• Log P: 2.834836
• 摩尔折射率: 116.5199 cm^3
• 极化性: 40.485485 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: 3.17
• LOG S: -4.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6