N-methyl-1-({3-[(1-methyl-1H-pyrazol-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 703237
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN2CC(C(=O)NC)CC2)ccc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-19-17(24)15-6-7-23(11-15)10-13-4-3-5-14(8-13)18(25)21-16-9-20-22(2)12-16/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: BZXIJSYIWYHTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-({3-[(1-methyl-1H-pyrazol-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-({3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-1-(3-{[(1-methyl-1H-pyrazol-4-yl)amino]carbonyl}benzyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.192777
• LogD (pH = 7.4): -0.4329128
• Log P: 0.63557035
• 摩尔折射率: 109.3834 cm^3
• 极化性: 36.408234 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.51
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5