5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 415375
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)Cc1cnccn1
• InChI: InChI=1S/C20H21N7O/c1-13-6-17-19(7-14(13)2)27(12-23-17)11-15-8-18(25-24-15)20(28)26(3)10-16-9-21-4-5-22-16/h4-9,12H,10-11H2,1-3H3,(H,24,25)
• InChIKey: UZKSHNCKMYPALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-methyl-N-(2-pyrazinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.492016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9257628
• LogD (pH = 7.4): 1.4858582
• Log P: 1.513124
• 摩尔折射率: 106.4015 cm^3
• 极化性: 40.65283 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.32
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5