[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 681605
• 分子式: C14H23ClN6
• 平均质量: 310.82562
• 单一同位素质量: 310.16727245
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1nncn1C(C)C)C)Cl)C
• InChI: InChI=1S/C14H23ClN6/c1-6-12-11(14(15)20(5)18-12)7-19(4)8-13-17-16-9-21(13)10(2)3/h9-10H,6-8H2,1-5H3
• InChIKey: XHVRPJKZPIRJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1212196
• LogD (pH = 7.4): 1.2080144
• Log P: 1.2092409
• 摩尔折射率: 98.7031 cm^3
• 极化性: 32.44617 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.32
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6