N-[(3R,5S)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 421674
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@@H]1C[C@H](N(Cc2c(n(nc2)C)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cnn(c1C)C)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H27N7O2/c1-5-19-18(27)16-7-14(21-17(26)15-6-11(2)22-23-15)10-25(16)9-13-8-20-24(4)12(13)3/h6,8,14,16H,5,7,9-10H2,1-4H3,(H,19,27)(H,21,26)(H,22,23)/t14-,16+/m1/s1
• InChIKey: ZJEXVYFWRTZICC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: (4R)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-4-{[(3-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.872205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6162232
• LogD (pH = 7.4): -0.84433633
• Log P: -0.81466067
• 摩尔折射率: 114.7383 cm^3
• 极化性: 38.451176 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 3
• Log P: -2.02
• LOG S: -1.51
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6