3-(3-methoxyphenyl)-N-(thiolan-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 497841
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1CCSC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CSCC1
• InChI: InChI=1S/C15H17N3O2S/c1-20-12-4-2-3-10(7-12)13-8-14(18-17-13)15(19)16-11-5-6-21-9-11/h2-4,7-8,11H,5-6,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: GVCLYCWLTCXEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-(thiolan-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-(thiolan-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(tetrahydro-3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7838686
• LogD (pH = 7.4): 1.7792909
• Log P: 1.7839447
• 摩尔折射率: 84.5671 cm^3
• 极化性: 33.139534 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.08
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4