3-methyl-1-({1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-pyrazol-5-amine

• ChemBase编号: 585776
• 分子式: C14H13F3N6
• 平均质量: 322.2884296
• 单一同位素质量: 322.11537911
• SMILES: c1(n(ncn1)c1ccc(C(F)(F)F)cc1)Cn1c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)Cc1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6/c1-9-6-12(18)22(21-9)7-13-19-8-20-23(13)11-4-2-10(3-5-11)14(15,16)17/h2-6,8H,7,18H2,1H3
• InChIKey: JCTHMQMNDLMEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8439832
• LogD (pH = 7.4): 1.8673222
• Log P: 1.867628
• 摩尔折射率: 90.9557 cm^3
• 极化性: 28.708557 Å^3
• 极化表面积: 74.55 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.33
• 极化表面积: 74.55 Å^2
• 可自由旋转的化学键: 4