5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 596238
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H19N7O2/c1-12-8-18(27)23-17(22-12)6-7-20-19(28)15-9-13(24-25-15)10-26-11-21-14-4-2-3-5-16(14)26/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,28)(H,24,25)(H,22,23,27)
• InChIKey: XARARQGAOZZJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.533512
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23802413
• LogD (pH = 7.4): 0.48811984
• Log P: 0.5233355
• 摩尔折射率: 104.9549 cm^3
• 极化性: 39.515217 Å^3
• 极化表面积: 117.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.71
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6