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

• ChemBase编号: 386036
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)NCC)c(nn(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-21-20(27)18-10-16(12-25(18)11-15-8-6-5-7-9-15)22-19(26)17-13-24(3)23-14(17)2/h5-9,13,16,18H,4,10-12H2,1-3H3,(H,21,27)(H,22,26)/t16-,18+/m1/s1
• InChIKey: FJULEDBMBPYJEP-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.581439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48215052
• LogD (pH = 7.4): 0.6791239
• Log P: 0.7615929
• 摩尔折射率: 116.0237 cm^3
• 极化性: 39.834682 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.21
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6