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

• ChemBase编号: 559809
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)C(c1nccs1)C
• InChI: InChI=1S/C20H22N6OS/c1-12-7-16-18(8-13(12)2)26(11-22-16)10-15-9-17(24-23-15)20(27)25(4)14(3)19-21-5-6-28-19/h5-9,11,14H,10H2,1-4H3,(H,23,24)
• InChIKey: LNSSKYKIKNBOGD-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-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5801928
• LogD (pH = 7.4): 3.1402862
• Log P: 3.1677203
• 摩尔折射率: 110.2668 cm^3
• 极化性: 42.067986 Å^3
• 极化表面积: 79.7 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: 2.34
• LOG S: -5.32
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5