N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 671995
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)c1ccc(CN2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C21H28N4O/c1-15-5-4-12-25(13-15)14-16-8-10-17(11-9-16)21(26)22-20-18-6-3-7-19(18)23-24(20)2/h8-11,15H,3-7,12-14H2,1-2H3,(H,22,26)
• InChIKey: OCGUHRVIVXWSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: 4-[(3-methylpiperidin-1-yl)methyl]-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.174476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33497044
• LogD (pH = 7.4): 1.8303901
• Log P: 3.6206188
• 摩尔折射率: 117.3619 cm^3
• 极化性: 39.82974 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.27
• LOG S: -4.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4