1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 645895
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(nc1)C)C)CN1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-16-17(13-24-26(16)2)15-27-12-6-9-20(27)22(28)25-19-8-3-4-10-21(19)29-18-7-5-11-23-14-18/h3-5,7-8,10-11,13-14,20H,6,9,12,15H2,1-2H3,(H,25,28)
• InChIKey: MPAFPKGGHKLMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.79829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9166632
• LogD (pH = 7.4): 2.240106
• Log P: 2.3547177
• 摩尔折射率: 124.3859 cm^3
• 极化性: 42.724735 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: 1.91
• LOG S: -3.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6