N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 591398
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)18-10-14(21-24-18)12-25(4)19(26)17-11-16(22-23-17)13-6-8-15(27-5)9-7-13/h6-11H,12H2,1-5H3,(H,21,24)(H,22,23)
• InChIKey: XXRUAUJUFZXFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.428515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.249759
• LogD (pH = 7.4): 3.2464366
• Log P: 3.2503927
• 摩尔折射率: 106.1935 cm^3
• 极化性: 40.80566 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6