N-[1-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]furan-2-carboxamide

• ChemBase编号: 572650
• 分子式: C27H25N5O3
• 平均质量: 467.5191
• 单一同位素质量: 467.19573969
• SMILES: n1(c(c(c2c1cccc2)CCNC(=O)Cn1ncc(c1)NC(=O)c1occc1)C)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCCc1c(C)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C27H25N5O3/c1-19-22(23-10-5-6-11-24(23)32(19)21-8-3-2-4-9-21)13-14-28-26(33)18-31-17-20(16-29-31)30-27(34)25-12-7-15-35-25/h2-12,15-17H,13-14,18H2,1H3,(H,28,33)(H,30,34)
• InChIKey: BQQAFIGRUJDFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]furan-2-carboxamide
• IUPAC传统名: N-[1-({[2-(2-methyl-1-phenylindol-3-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]furan-2-carboxamide
• 别名: N-[1-(2-{[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.020075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6410294
• LogD (pH = 7.4): 3.641036
• Log P: 3.6410463
• 摩尔折射率: 156.2867 cm^3
• 极化性: 52.02625 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.34
• LOG S: -6.94
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8