3-{4-[6-amino-5-cyano-4-(furan-2-yl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 729315
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c(nn(c1C)CCC(=O)O)C)c1nc(c(c(c1)c1occc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccco1)c1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-10-17(11(2)23(22-10)6-5-16(24)25)14-8-12(15-4-3-7-26-15)13(9-19)18(20)21-14/h3-4,7-8H,5-6H2,1-2H3,(H2,20,21)(H,24,25)
• InChIKey: WFHBAXKOLWCTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-amino-5-cyano-4-(furan-2-yl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[6-amino-5-cyano-4-(furan-2-yl)pyridin-2-yl]-3,5-dimethylpyrazol-1-yl}propanoic acid
• 别名: 3-{4-[6-amino-5-cyano-4-(2-furyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.154588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19252463
• LogD (pH = 7.4): -1.4965854
• Log P: 1.3099852
• 摩尔折射率: 106.3565 cm^3
• 极化性: 37.548542 Å^3
• 极化表面积: 130.96 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: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 130.96 Å^2
• 可自由旋转的化学键: 5