5-amino-4-chloro-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 330012
• 分子式: C14H13ClN6O2
• 平均质量: 332.74502
• 单一同位素质量: 332.07885137
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1Cl)N)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C14H13ClN6O2/c1-21(14(23)11-10(15)12(16)20-19-11)6-9-17-8-5-3-2-4-7(8)13(22)18-9/h2-5H,6H2,1H3,(H3,16,19,20)(H,17,18,22)
• InChIKey: DPKHCZFWLNGXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.558019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.30011183
• LogD (pH = 7.4): 0.29776838
• Log P: 0.30045182
• 摩尔折射率: 87.8345 cm^3
• 极化性: 31.100122 Å^3
• 极化表面积: 116.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 3