1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 843800
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-25-14-16(12-23-25)15-26-11-5-8-19(26)21(27)24-18-7-2-3-9-20(18)28-17-6-4-10-22-13-17/h2-4,6-7,9-10,12-14,19H,5,8,11,15H2,1H3,(H,24,27)
• InChIKey: GFUMOXPATXUMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.7982645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93537503
• LogD (pH = 7.4): 2.0841086
• Log P: 2.1551564
• 摩尔折射率: 119.2362 cm^3
• 极化性: 40.962364 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6