[(3,5-dichloropyridin-4-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 357296
• 分子式: C16H22Cl2N4
• 平均质量: 341.27868
• 单一同位素质量: 340.12215208
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(Cl)cncc1Cl)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C16H22Cl2N4/c1-10(2)22(8-13-11(3)20-21(5)12(13)4)9-14-15(17)6-19-7-16(14)18/h6-7,10H,8-9H2,1-5H3
• InChIKey: ZESQKVFGKIBWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(3,5-dichloropyridin-4-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.307676
• LogD (pH = 7.4): 3.129311
• Log P: 3.1617072
• 摩尔折射率: 104.478 cm^3
• 极化性: 35.631626 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5