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

• ChemBase编号: 538490
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCN(C)C)n(ncc1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccnn1C)Cc1sccc1C)C
• InChI: InChI=1S/C15H22N4OS/c1-12-6-10-21-14(12)11-19(9-8-17(2)3)15(20)13-5-7-16-18(13)4/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: XHHNWIWZWULNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0653288
• LogD (pH = 7.4): 0.69015545
• Log P: 1.7885199
• 摩尔折射率: 98.2735 cm^3
• 极化性: 32.485626 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.45
• LOG S: -1.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6