1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 560020
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H24N4O2/c28-23(25-19-5-7-20(8-6-19)27-13-2-11-24-27)21-3-1-12-26(21)16-17-4-9-22-18(15-17)10-14-29-22/h2,4-9,11,13,15,21H,1,3,10,12,14,16H2,(H,25,28)
• InChIKey: UNULDZLAFJWPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.371188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5309312
• LogD (pH = 7.4): 3.118492
• Log P: 3.4127173
• 摩尔折射率: 114.3834 cm^3
• 极化性: 43.594685 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5