(2R)-1-({4-[(1-ethyl-4-methyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 455650
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(NC(=O)c2ccc(CN3[C@@H](C(=O)N)CCC3)cc2)c(cnn1CC)C
• Canonical SMILES: CCn1ncc(c1NC(=O)c1ccc(cc1)CN1CCC[C@@H]1C(=O)N)C
• InChI: InChI=1S/C19H25N5O2/c1-3-24-18(13(2)11-21-24)22-19(26)15-8-6-14(7-9-15)12-23-10-4-5-16(23)17(20)25/h6-9,11,16H,3-5,10,12H2,1-2H3,(H2,20,25)(H,22,26)/t16-/m1/s1
• InChIKey: WTQLKNUBANJLMV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({4-[(1-ethyl-4-methyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({4-[(2-ethyl-4-methylpyrazol-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(4-{[(1-ethyl-4-methyl-1H-pyrazol-5-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27972093
• LogD (pH = 7.4): 1.345242
• Log P: 1.6827023
• 摩尔折射率: 113.2738 cm^3
• 极化性: 38.17096 Å^3
• 极化表面积: 93.25 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: 0.62
• LOG S: -2.32
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6