N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 599023
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C16H17N5O2S/c1-23-12-4-2-3-10(7-12)14-13(8-19-21-14)15(22)18-6-5-11-9-24-16(17)20-11/h2-4,7-9H,5-6H2,1H3,(H2,17,20)(H,18,22)(H,19,21)
• InChIKey: HHTCWJWVBDKMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.759967
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.725133
• LogD (pH = 7.4): 1.7815515
• Log P: 1.7842251
• 摩尔折射率: 93.1198 cm^3
• 极化性: 35.637825 Å^3

Provided by Chembridge

• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.5