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

• ChemBase编号: 711400
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n[nH]c3c2CCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O/c1-12-10-13(2)24(23-12)15-8-6-14(7-9-15)19(25)20-11-18-16-4-3-5-17(16)21-22-18/h6-10H,3-5,11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: RHDYCZORXOXLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.997454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.344793
• LogD (pH = 7.4): 2.3462024
• Log P: 2.3462205
• 摩尔折射率: 98.8265 cm^3
• 极化性: 36.639378 Å^3
• 极化表面积: 75.6 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: 2.6
• LOG S: -3.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4