5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 595279
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C(c1ccncn1)C
• InChI: InChI=1S/C19H19N7O/c1-13(15-7-8-20-11-21-15)25(2)19(27)17-9-14(23-24-17)10-26-12-22-16-5-3-4-6-18(16)26/h3-9,11-13H,10H2,1-2H3,(H,23,24)
• InChIKey: BEOULTUOCPWTGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2817386
• LogD (pH = 7.4): 1.5576062
• Log P: 1.56688
• 摩尔折射率: 101.7911 cm^3
• 极化性: 38.97292 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.23
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5