N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 710313
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N5O/c1-23(11-17-14-3-2-4-16(14)21-22-17)18(24)13-7-5-12(6-8-13)15-9-10-19-20-15/h5-10H,2-4,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: WQUFWVQYDOKJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-methyl-4-(1H-pyrazol-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.672677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4901462
• LogD (pH = 7.4): 2.490403
• Log P: 2.490406
• 摩尔折射率: 94.0719 cm^3
• 极化性: 35.635857 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.68
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4