(3S,4S)-4-cyclopropyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 666067
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-10(2)6-12-7-15(19(3)18-12)16(21)20-8-13(11-4-5-11)14(9-20)17(22)23/h7,10-11,13-14H,4-6,8-9H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: QOTXSZRMPTYTLC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9207191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0085877655
• LogD (pH = 7.4): -1.605849
• Log P: 1.5998774
• 摩尔折射率: 97.5246 cm^3
• 极化性: 32.859543 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5