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

• ChemBase编号: 313799
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1(ncc(c1)CN1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1)C(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-17(2)28-16-18(13-25-28)15-27-12-6-9-21(27)23(29)26-20-8-3-4-10-22(20)30-19-7-5-11-24-14-19/h3-5,7-8,10-11,13-14,16-17,21H,6,9,12,15H2,1-2H3,(H,26,29)
• InChIKey: SFJNAFDYUUTANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.1
• 极化表面积: 72.28 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.798257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8045522
• LogD (pH = 7.4): 2.871556
• Log P: 2.9285393
• 摩尔折射率: 128.4036 cm^3
• 极化性: 44.644566 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7