5-acetyl-2,4-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 822007
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-11-14(12(2)20-15(11)13(3)22)16(23)18-9-17(5-6-17)10-21-8-4-7-19-21/h4,7-8,20H,5-6,9-10H2,1-3H3,(H,18,23)
• InChIKey: BTBWJRZTQLXGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.517876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1154324
• LogD (pH = 7.4): 1.1155368
• Log P: 1.1155676
• 摩尔折射率: 100.078 cm^3
• 极化性: 33.041218 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.27
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6