5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 765138
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H19N7O/c1-12-8-21-15(9-20-12)10-22-19(27)17-7-14(24-25-17)11-26-13(2)23-16-5-3-4-6-18(16)26/h3-9H,10-11H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: IROZUAJDETVSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(5-methyl-2-pyrazinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.592145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13618374
• LogD (pH = 7.4): 0.47033003
• Log P: 0.51704
• 摩尔折射率: 100.4546 cm^3
• 极化性: 38.81467 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -5.53
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5