N-cyclobutyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 852529
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC1CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C15H17N3O2/c1-20-12-7-5-10(6-8-12)13-9-14(18-17-13)15(19)16-11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,16,19)(H,17,18)
• InChIKey: NKDVDUSRXMTPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclobutyl-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclobutyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.456598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.057216
• LogD (pH = 7.4): 2.0535822
• Log P: 2.0572848
• 摩尔折射率: 76.6376 cm^3
• 极化性: 30.074696 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: 1.08
• LOG S: -2.1
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4