{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 564979
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1(ncc(c1)CN(CC1OCCOC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1cccc(c1)Cl)CC1COCCO1
• InChI: InChI=1S/C16H20ClN3O2/c1-19(11-16-12-21-5-6-22-16)9-13-8-18-20(10-13)15-4-2-3-14(17)7-15/h2-4,7-8,10,16H,5-6,9,11-12H2,1H3
• InChIKey: OSMCRHYPPFVHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[1-(3-chlorophenyl)pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35101402
• LogD (pH = 7.4): 2.0109756
• Log P: 2.3987968
• 摩尔折射率: 87.5554 cm^3
• 极化性: 34.34136 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.44
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5