4-cyano-1-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 724592
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H15N5O/c1-21-12-14(10-18)9-16(21)17(23)19-11-13-4-2-5-15(8-13)22-7-3-6-20-22/h2-9,12H,11H2,1H3,(H,19,23)
• InChIKey: ZJYQJNHTPITEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.141679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9374541
• LogD (pH = 7.4): 1.9375106
• Log P: 1.9375113
• 摩尔折射率: 88.262 cm^3
• 极化性: 32.97384 Å^3
• 极化表面积: 75.64 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: 1
• Log P: 2.22
• LOG S: -3.59
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 4