N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 582540
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-22-12-14(11-20-22)13-23(9-10-25-2)18(24)16-5-3-15(4-6-16)17-7-8-19-21-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,19,21)
• InChIKey: DDVDLTJBIOQBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.759022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7136267
• LogD (pH = 7.4): 1.7138526
• Log P: 1.7138556
• 摩尔折射率: 107.9409 cm^3
• 极化性: 37.131466 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.05
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7