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

• ChemBase编号: 471735
• 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)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1sccc1C
• InChI: InChI=1S/C20H21N5OS/c1-13-8-9-27-19(13)12-24(3)20(26)17-10-15(22-23-17)11-25-14(2)21-16-6-4-5-7-18(16)25/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: DRYIKMOSWDRCIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.48854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7363582
• LogD (pH = 7.4): 3.3645532
• Log P: 3.3895216
• 摩尔折射率: 107.5269 cm^3
• 极化性: 41.091625 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5