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

• ChemBase编号: 766112
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nn(cc2)C)C1)Cc1c(C)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C)NC(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-21-20(27)18-11-16(22-19(26)17-9-10-24(3)23-17)13-25(18)12-15-8-6-5-7-14(15)2/h5-10,16,18H,4,11-13H2,1-3H3,(H,21,27)(H,22,26)/t16-,18+/m1/s1
• InChIKey: SKOQRESYYHYXAK-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.115952976
• LogD (pH = 7.4): 1.4102037
• Log P: 1.5294944
• 摩尔折射率: 116.1014 cm^3
• 极化性: 39.84163 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.225965

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6