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

• ChemBase编号: 475181
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]nc(c1)C1CC1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12-4-7-14(23-12)11-21(9-8-20(2)3)17(22)16-10-15(18-19-16)13-5-6-13/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: GXMVTJAVRTZJGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.706071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14530285
• LogD (pH = 7.4): 1.6081237
• Log P: 2.517682
• 摩尔折射率: 95.0633 cm^3
• 极化性: 35.441223 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7