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

• ChemBase编号: 412034
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCCc1sccc1C
• InChI: InChI=1S/C20H21N5OS/c1-13-8-10-27-19(13)7-9-21-20(26)17-11-15(23-24-17)12-25-14(2)22-16-5-3-4-6-18(16)25/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: KKSKJBSVRFFILC-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-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(3-methyl-2-thienyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.62215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.801304
• LogD (pH = 7.4): 3.4094315
• Log P: 3.4545069
• 摩尔折射率: 107.4956 cm^3
• 极化性: 41.09207 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6