N-[(3R,5S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 578155
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(c(nn(c1)C)C)CN1[C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cn(nc1C)C)NC(=O)c1nccnc1
• InChI: InChI=1S/C18H25N7O2/c1-4-20-18(27)16-7-14(22-17(26)15-8-19-5-6-21-15)11-25(16)10-13-9-24(3)23-12(13)2/h5-6,8-9,14,16H,4,7,10-11H2,1-3H3,(H,20,27)(H,22,26)/t14-,16+/m1/s1
• InChIKey: ADTNULGZKVMGSU-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3R,5S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.5867405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9467101
• LogD (pH = 7.4): -1.3069488
• Log P: -1.2879016
• 摩尔折射率: 111.3379 cm^3
• 极化性: 38.086735 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.93
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6