1-(2-aminoethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 518197
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: c1(nnn(c1)CCN)C(=O)NCCOc1c(Cl)cccc1C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C14H18ClN5O2/c1-10-3-2-4-11(15)13(10)22-8-6-17-14(21)12-9-20(7-5-16)19-18-12/h2-4,9H,5-8,16H2,1H3,(H,17,21)
• InChIKey: VCFCRLXCDBYPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.70394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5550305
• LogD (pH = 7.4): -0.7269056
• Log P: 1.4449285
• 摩尔折射率: 95.2695 cm^3
• 极化性: 31.910215 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.07
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7