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

• ChemBase编号: 834592
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)c2cc(n[nH]2)C(C)C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)c1[nH]nc(c1)C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C15H25N5O2/c1-8(2)11-6-12(19-18-11)15(22)20-7-10(16)5-13(20)14(21)17-9(3)4/h6,8-10,13H,5,7,16H2,1-4H3,(H,17,21)(H,18,19)/t10-,13+/m1/s1
• InChIKey: WSHMQFPDUYIQAS-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.81472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0375051
• LogD (pH = 7.4): -1.8347894
• Log P: -0.55372506
• 摩尔折射率: 84.5202 cm^3
• 极化性: 32.19156 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -1.63
• LOG S: -1.36
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4