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

• ChemBase编号: 837251
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1(nc(c(c1C)c1nc(c(c(c2oc(cc2)C)c1)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-9-4-5-15(26-9)12-6-14(21-18(20)13(12)7-19)17-10(2)22-23(11(17)3)8-16(24)25/h4-6H,8H2,1-3H3,(H2,20,21)(H,24,25)
• InChIKey: RLXDENIGOOXTPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0213675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.02199488
• LogD (pH = 7.4): -1.6175541
• Log P: 1.2949688
• 摩尔折射率: 106.8068 cm^3
• 极化性: 37.470432 Å^3
• 极化表面积: 130.96 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: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.28
• 极化表面积: 130.96 Å^2
• 可自由旋转的化学键: 4