N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 382122
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2n[nH]cc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OC)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C19H25N5O3/c1-3-20-19(26)16-10-14(22-18(25)15-8-9-21-23-15)12-24(16)11-13-6-4-5-7-17(13)27-2/h4-9,14,16H,3,10-12H2,1-2H3,(H,20,26)(H,21,23)(H,22,25)/t14-,16+/m1/s1
• InChIKey: XZXBFXMMMCLKDQ-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424401
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.014788134
• LogD (pH = 7.4): 0.7063003
• Log P: 0.7347257
• 摩尔折射率: 102.3074 cm^3
• 极化性: 38.8532 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.38
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7