1-[(6-methylpyridin-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 667511
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(n1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N5O/c1-16-6-2-8-18(23-16)15-25-12-4-10-20(25)21(27)24-17-7-3-9-19(14-17)26-13-5-11-22-26/h2-3,5-9,11,13-14,20H,4,10,12,15H2,1H3,(H,24,27)
• InChIKey: NGKYDHAVHBYBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(6-methyl-2-pyridinyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.167647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4242153
• LogD (pH = 7.4): 2.4666274
• Log P: 2.5256696
• 摩尔折射率: 106.523 cm^3
• 极化性: 40.915314 Å^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.39