N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 403181
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1([nH]nc(c1)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H19N5O/c1-23(11-15-10-17(22-20-15)13-2-3-13)18(24)14-6-4-12(5-7-14)16-8-9-19-21-16/h4-10,13H,2-3,11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: BSJCDQVBFDQPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.987447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.341688
• LogD (pH = 7.4): 2.341954
• Log P: 2.3419576
• 摩尔折射率: 93.5023 cm^3
• 极化性: 35.714287 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.62
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5