{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 415302
• 分子式: C19H21ClN4
• 平均质量: 340.84984
• 单一同位素质量: 340.14547437
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1cccc(c1)Cl)C)Cc1ccncc1
• InChI: InChI=1S/C19H21ClN4/c1-3-24(12-15-7-9-21-10-8-15)14-17-13-23(2)22-19(17)16-5-4-6-18(20)11-16/h4-11,13H,3,12,14H2,1-2H3
• InChIKey: YEGPGYFKJJWKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0495217
• LogD (pH = 7.4): 2.8153136
• Log P: 3.8432317
• 摩尔折射率: 110.2774 cm^3
• 极化性: 39.316216 Å^3
• 极化表面积: 33.95 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: 3.31
• LOG S: -2.2
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6