(cyclobutylmethyl)[(1,4-dimethyl-1H-pyrazol-5-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 744819
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(n(ncc1C)C)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: Cc1cnn(c1CN(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C16H27N3O/c1-13-9-17-18(2)16(13)12-19(10-14-5-3-6-14)11-15-7-4-8-20-15/h9,14-15H,3-8,10-12H2,1-2H3
• InChIKey: ISJWQRLCOYYINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)[(1,4-dimethyl-1H-pyrazol-5-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)[(2,4-dimethylpyrazol-3-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl)[(1,4-dimethyl-1H-pyrazol-5-yl)methyl](tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4427258
• LogD (pH = 7.4): 1.3111477
• Log P: 2.41966
• 摩尔折射率: 93.2205 cm^3
• 极化性: 31.67567 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.91
• LOG S: -1.85
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6