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

• ChemBase编号: 682569
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccncc2)C(=O)NCC)c(nn(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-21-19(27)17-9-15(11-25(17)10-14-5-7-20-8-6-14)22-18(26)16-12-24(3)23-13(16)2/h5-8,12,15,17H,4,9-11H2,1-3H3,(H,21,27)(H,22,26)/t15-,17+/m1/s1
• InChIKey: BFVBSVIUIWJZFY-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.571636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2447691
• LogD (pH = 7.4): -0.48240414
• Log P: -0.4560795
• 摩尔折射率: 113.8668 cm^3
• 极化性: 38.95191 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -1.12
• LOG S: -0.95
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6