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

• ChemBase编号: 629680
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C2CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C20H21N3O2S/c1-13-8-9-26-18(13)12-23(15-6-7-15)20(24)17-11-21-22-19(17)14-4-3-5-16(10-14)25-2/h3-5,8-11,15H,6-7,12H2,1-2H3,(H,21,22)
• InChIKey: MUQMNFBACXBNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5691185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0671396
• LogD (pH = 7.4): 4.066875
• Log P: 4.0671673
• 摩尔折射率: 103.5995 cm^3
• 极化性: 40.078323 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6