3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 561690
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H27FN4O/c1-15-16(2)22-23-19(15)8-9-20(26)25-11-3-10-24(12-13-25)14-17-4-6-18(21)7-5-17/h4-7H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: VPRKUCCHMJEJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5000492
• LogD (pH = 7.4): 2.0775237
• Log P: 2.3613093
• 摩尔折射率: 102.7812 cm^3
• 极化性: 38.49084 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.78
• LOG S: -4.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5