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

• ChemBase编号: 413326
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)17(18-20-9-10-24(18)3)21-19(25)16-11-14(22-23-16)12-26-15-7-5-4-6-8-15/h4-11,13,17H,12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: PACZECMDPHDOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0767741
• LogD (pH = 7.4): 2.5605688
• Log P: 2.5835044
• 摩尔折射率: 99.5824 cm^3
• 极化性: 37.629536 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: 1.02
• LOG S: -2.65
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7