1-({4-[(1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 477294
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(NC(=O)c2ccc(CN3CC(C(=O)NCC)CC3)cc2)c(cnn1C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C20H27N5O2/c1-4-21-19(26)17-9-10-25(13-17)12-15-5-7-16(8-6-15)20(27)23-18-14(2)11-22-24(18)3/h5-8,11,17H,4,9-10,12-13H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: ZTWIERGBTIKFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({4-[(2,4-dimethylpyrazol-3-yl)carbamoyl]phenyl}methyl)-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-(4-{[(1,4-dimethyl-1H-pyrazol-5-yl)amino]carbonyl}benzyl)-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.240542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.534467
• LogD (pH = 7.4): 0.11532492
• Log P: 1.5950907
• 摩尔折射率: 118.4265 cm^3
• 极化性: 40.010162 Å^3
• 极化表面积: 79.26 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: 0.47
• LOG S: -2.29
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6