1-(2-methoxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 379842
• 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(c1nc(c[nH]1)C)CC)c1c(OC)cccc1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H21N5O2/c1-4-14(17-19-9-12(2)21-17)22-18(24)13-10-20-23(11-13)15-7-5-6-8-16(15)25-3/h5-11,14H,4H2,1-3H3,(H,19,21)(H,22,24)
• InChIKey: OCYUGJHFWVSPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.232105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2972881
• LogD (pH = 7.4): 1.8611442
• Log P: 1.8775358
• 摩尔折射率: 95.3618 cm^3
• 极化性: 36.46337 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: 2.42
• LOG S: -3.74
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6