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

• ChemBase编号: 317599
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C17H19N5O2/c1-12-8-13(19-18-12)10-22(2)17(23)16-9-14(20-21-16)11-24-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: ZUFNBGBDIRJEKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0809555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.75759
• LogD (pH = 7.4): 1.7568815
• Log P: 1.7577659
• 摩尔折射率: 92.126 cm^3
• 极化性: 33.950073 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: 1.59
• LOG S: -4.75
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6