1-methyl-5-(3-phenylpiperazine-1-carbonyl)-1H-pyrrole-3-carbonitrile

• ChemBase编号: 686692
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCNC(C1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O/c1-20-11-13(10-18)9-16(20)17(22)21-8-7-19-15(12-21)14-5-3-2-4-6-14/h2-6,9,11,15,19H,7-8,12H2,1H3
• InChIKey: FJOCEDBAYUGYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(3-phenylpiperazine-1-carbonyl)-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
• 别名: 1-methyl-5-[(3-phenylpiperazin-1-yl)carbonyl]-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10700046
• LogD (pH = 7.4): 1.3828669
• Log P: 1.5992075
• 摩尔折射率: 85.2226 cm^3
• 极化性: 32.220535 Å^3
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.68
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 2