(3S,4S)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 683460
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-5-6-19-11(4)12(7-17-19)15(20)18-8-13(10(2)3)14(9-18)16(21)22/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: OLLRZAAXXHFBMY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• 极化性: 31.74387 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.0298076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.175881
• LogD (pH = 7.4): -1.4840525
• Log P: 1.659
• 摩尔折射率: 95.5036 cm^3

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.55