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

• ChemBase编号: 660992
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(nn(c1)CC)C)CN1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)C
• InChI: InChI=1S/C23H27N5O2/c1-3-28-16-18(17(2)26-28)15-27-13-7-10-21(27)23(29)25-20-9-4-5-11-22(20)30-19-8-6-12-24-14-19/h4-6,8-9,11-12,14,16,21H,3,7,10,13,15H2,1-2H3,(H,25,29)
• InChIKey: MDCZGWRRFPZSNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.79828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2838243
• LogD (pH = 7.4): 2.5464902
• Log P: 2.6433344
• 摩尔折射率: 128.5763 cm^3
• 极化性: 44.56443 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6