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

• ChemBase编号: 533976
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-13-9-20-23(11-13)14(2)10-19-18(24)17-8-15(21-22-17)12-25-16-6-4-3-5-7-16/h3-9,11,14H,10,12H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: CTAUAYRXKXCQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3837588
• LogD (pH = 7.4): 2.3758407
• Log P: 2.3839767
• 摩尔折射率: 106.7542 cm^3
• 极化性: 35.790516 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.59
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7