(2S,4R)-4-amino-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 699167
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N)C(C)C
• InChI: InChI=1S/C17H29N5O2/c1-6-22-15(8-13(20-22)10(2)3)17(24)21-9-12(18)7-14(21)16(23)19-11(4)5/h8,10-12,14H,6-7,9,18H2,1-5H3,(H,19,23)/t12-,14+/m1/s1
• InChIKey: BYEPXXUJVOUPOQ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.55763
• LogD (pH = 7.4): -1.3554822
• Log P: 0.38207376
• 摩尔折射率: 104.4848 cm^3
• 极化性: 35.783108 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.89
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5