N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide

• ChemBase编号: 449526
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-22(12-18-16-7-4-8-17(16)20-21-18)19(23)11-14-10-9-13-5-2-3-6-15(13)14/h2-3,5-6,14H,4,7-12H2,1H3,(H,20,21)
• InChIKey: DMQLTNFIVRVUAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415944
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9144835
• LogD (pH = 7.4): 2.9145937
• Log P: 2.9145951
• 摩尔折射率: 92.0603 cm^3
• 极化性: 34.65684 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.98
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4