1-(3-acetamidopropanoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 729739
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H23N5O3/c1-14(25)20-10-8-18(26)23-11-3-7-17(23)19(27)22-15-5-2-6-16(13-15)24-12-4-9-21-24/h2,4-6,9,12-13,17H,3,7-8,10-11H2,1H3,(H,20,25)(H,22,27)
• InChIKey: DEFXUVFWKFQMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetamidopropanoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(3-acetamidopropanoyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: N-acetyl-beta-alanyl-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.149957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16459362
• LogD (pH = 7.4): 0.16464931
• Log P: 0.16465077
• 摩尔折射率: 101.7721 cm^3
• 极化性: 38.724464 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.74
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6