N-cyclopropyl-3-(3-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 560177
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: c1(C(=O)N(C2CC2)Cc2sc(cc2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H18FN3OS/c1-12-5-8-16(25-12)11-23(15-6-7-15)19(24)17-10-21-22-18(17)13-3-2-4-14(20)9-13/h2-5,8-10,15H,6-7,11H2,1H3,(H,21,22)
• InChIKey: REKFCHBGUQUSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.503236
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.499953
• LogD (pH = 7.4): 4.4996395
• Log P: 4.4999795
• 摩尔折射率: 97.3678 cm^3
• 极化性: 37.2244 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5