5-(1H-indol-1-ylmethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 598179
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)26(13-16-7-8-20(27)22-16)21(28)18-11-17(23-24-18)12-25-10-9-15-5-3-4-6-19(15)25/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: VCYUSLBFTPNBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.551188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0101597
• LogD (pH = 7.4): 2.0072203
• Log P: 2.0102007
• 摩尔折射率: 107.845 cm^3
• 极化性: 41.743702 Å^3
• 极化表面积: 83.02 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.73
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5