1-(2-methoxyphenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 339480
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(ncc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-12(8-15-9-13(2)21-22-15)20-18(24)14-10-19-23(11-14)16-6-4-5-7-17(16)25-3/h4-7,9-12H,8H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: UZLFLGIKWLUNHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5309422
• LogD (pH = 7.4): 1.5322554
• Log P: 1.5322726
• 摩尔折射率: 96.9112 cm^3
• 极化性: 36.453926 Å^3
• 极化表面积: 84.83 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: 2.45
• LOG S: -3.77
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6