[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 586919
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: n1n(c(cc1C)C)CCCN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(CC1CCCO1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H28FN3O/c1-16-13-17(2)24(22-16)11-4-10-23(15-20-5-3-12-25-20)14-18-6-8-19(21)9-7-18/h6-9,13,20H,3-5,10-12,14-15H2,1-2H3
• InChIKey: XVHXETKPMZLUPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0015494731
• LogD (pH = 7.4): 1.6773436
• Log P: 3.0964057
• 摩尔折射率: 110.6708 cm^3
• 极化性: 37.88546 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.11
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8