3-{3-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 438805
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c([nH]nc1c1cc(C(N(C)C)C)ccc1)N(C)C
• Canonical SMILES: CC(c1cccc(c1)c1n[nH]c(n1)N(C)C)N(C)C
• InChI: InChI=1S/C14H21N5/c1-10(18(2)3)11-7-6-8-12(9-11)13-15-14(17-16-13)19(4)5/h6-10H,1-5H3,(H,15,16,17)
• InChIKey: NORGGVSQOOCBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-{3-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethyl-2H-1,2,4-triazol-3-amine
• 别名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.091576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13457586
• LogD (pH = 7.4): 1.442002
• Log P: 2.8916516
• 摩尔折射率: 91.194 cm^3
• 极化性: 30.242666 Å^3
• 极化表面积: 48.05 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: 1.6
• LOG S: -1.45
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4