(2S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 844198
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cc(n3nc(cc3C)C)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)n1nc(cc1C)C)N
• InChI: InChI=1S/C19H25N5O2/c1-4-21-18(25)17-10-15(20)11-23(17)19(26)14-6-5-7-16(9-14)24-13(3)8-12(2)22-24/h5-9,15,17H,4,10-11,20H2,1-3H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: VMDNZLSBAQCVFU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.021704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6382675
• LogD (pH = 7.4): -1.4349073
• Log P: 0.3026873
• 摩尔折射率: 100.8465 cm^3
• 极化性: 38.66005 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4