1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 523371
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(c2c(C)cccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O/c1-16-8-5-6-9-20(16)24-12-7-13-25(15-14-24)21(26)11-10-19-17(2)22-23(4)18(19)3/h5-6,8-9H,7,10-15H2,1-4H3
• InChIKey: MNXPRULLIDCMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(2-methylphenyl)-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): 2.6369321
• LogD (pH = 7.4): 2.7645004
• Log P: 2.7663848
• 摩尔折射率: 118.682 cm^3
• 极化性: 40.131176 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4