3-amino-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 771395
• 分子式: C14H18ClN5O3
• 平均质量: 339.77742
• 单一同位素质量: 339.10981714
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCC(C1)(N)C(=O)O)Cl)C
• InChI: InChI=1S/C14H18ClN5O3/c1-8-5-10(18-23-8)11-9(12(15)19(2)17-11)6-20-4-3-14(16,7-20)13(21)22/h5H,3-4,6-7,16H2,1-2H3,(H,21,22)
• InChIKey: PBEXLANWNFVLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6347058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1415777
• LogD (pH = 7.4): -1.7939514
• Log P: -1.7984443
• 摩尔折射率: 95.9347 cm^3
• 极化性: 33.474415 Å^3
• 极化表面积: 110.41 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: 7
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.63
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 4