3-(1-methyl-1H-pyrrol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 636224
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H21N5O2/c1-20-8-2-5-14(20)12-11-13(19-18-12)16(23)17-7-4-10-21-9-3-6-15(21)22/h2,5,8,11H,3-4,6-7,9-10H2,1H3,(H,17,23)(H,18,19)
• InChIKey: ZYXXBVDAOMNVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.060818527
• LogD (pH = 7.4): 0.056448784
• Log P: 0.060885843
• 摩尔折射率: 87.9462 cm^3
• 极化性: 33.763474 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.29
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6