{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(1-phenoxypropan-2-yl)amine

• ChemBase编号: 748488
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1[nH]c2c(c1CNC(COc1ccccc1)C)CCC2
• Canonical SMILES: CC(NCc1n[nH]c2c1CCC2)COc1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-12(11-20-13-6-3-2-4-7-13)17-10-16-14-8-5-9-15(14)18-19-16/h2-4,6-7,12,17H,5,8-11H2,1H3,(H,18,19)
• InChIKey: KRZYPDJDRUFQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28112197
• LogD (pH = 7.4): 2.015331
• Log P: 2.7496543
• 摩尔折射率: 80.3549 cm^3
• 极化性: 30.939243 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.25
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6