methyl 4-[2-amino-6-(1H-1,3-benzodiazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 843795
• 分子式: C18H13N7O2
• 平均质量: 359.34152
• 单一同位素质量: 359.11307269
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2nc3c([nH]2)cccc3)c1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H13N7O2/c1-27-18(26)15-11(8-21-25-15)9-6-14(22-16(20)10(9)7-19)17-23-12-4-2-3-5-13(12)24-17/h2-6,8H,1H3,(H2,20,22)(H,21,25)(H,23,24)
• InChIKey: VYFRDGHYRLTMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-6-(1H-1,3-benzodiazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[2-amino-6-(1H-1,3-benzodiazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[2-amino-6-(1H-benzimidazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.967098
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2146
• LogD (pH = 7.4): 2.2136939
• Log P: 2.2148166
• 摩尔折射率: 108.7536 cm^3
• 极化性: 39.199745 Å^3
• 极化表面积: 146.36 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: 3
• Log P: 2.57
• LOG S: -4.28
• 极化表面积: 146.36 Å^2
• 可自由旋转的化学键: 4