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

• ChemBase编号: 390930
• 分子式: C14H19ClF3N7
• 平均质量: 377.7957696
• 单一同位素质量: 377.13425598
• SMILES: c1(c2c(c([nH]n2)N)Cl)n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1n[nH]c(c1Cl)N)CC(F)(F)F
• InChI: InChI=1S/C14H19ClF3N7/c1-24-4-2-8(3-5-24)6-9-20-13(11-10(15)12(19)22-21-11)25(23-9)7-14(16,17)18/h8H,2-7H2,1H3,(H3,19,21,22)
• InChIKey: OMYZCKXWGGYZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1H-pyrazol-5-amine
• IUPAC传统名: 4-chloro-5-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-2H-pyrazol-3-amine
• 别名: 4-chloro-3-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.659993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9581108
• LogD (pH = 7.4): 0.731249
• Log P: 2.2521076
• 摩尔折射率: 111.6869 cm^3
• 极化性: 33.03953 Å^3
• 极化表面积: 88.65 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: 2
• Log P: 2.5
• LOG S: -3.08
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 5