3-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 589689
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(c2cc(C#N)ccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1cccc(c1)C#N)C
• InChI: InChI=1S/C19H23N5O/c1-3-5-16-13-18(22(2)21-16)19(25)24-10-8-23(9-11-24)17-7-4-6-15(12-17)14-20/h4,6-7,12-13H,3,5,8-11H2,1-2H3
• InChIKey: ZZRGJZQEBXOOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 3-[4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 3-{4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.489786
• LogD (pH = 7.4): 2.4899085
• Log P: 2.4899101
• 摩尔折射率: 109.8003 cm^3
• 极化性: 36.386658 Å^3
• 极化表面积: 65.16 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: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.23
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4