[(3-chlorophenyl)methyl][(1,4-dimethyl-1H-pyrazol-5-yl)methyl]methylamine

• ChemBase编号: 586635
• 分子式: C14H18ClN3
• 平均质量: 263.76582
• 单一同位素质量: 263.11892527
• SMILES: c1(n(ncc1C)C)CN(Cc1cc(Cl)ccc1)C
• Canonical SMILES: CN(Cc1c(C)cnn1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H18ClN3/c1-11-8-16-18(3)14(11)10-17(2)9-12-5-4-6-13(15)7-12/h4-8H,9-10H2,1-3H3
• InChIKey: MBNNVTMYYGQZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl][(1,4-dimethyl-1H-pyrazol-5-yl)methyl]methylamine
• IUPAC传统名: [(3-chlorophenyl)methyl][(2,4-dimethylpyrazol-3-yl)methyl]methylamine
• 别名: (3-chlorobenzyl)[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1803333
• LogD (pH = 7.4): 2.7880223
• Log P: 3.1044428
• 摩尔折射率: 87.8402 cm^3
• 极化性: 29.160667 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.85
• LOG S: -2.55
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4