({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 612267
• 分子式: C20H22ClN5S
• 平均质量: 399.94018
• 单一同位素质量: 399.12844441
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1c2c(ncc1)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H22ClN5S/c1-4-11-26-19(23-24-20(26)27-14-15(2)21)13-25(3)12-16-9-10-22-18-8-6-5-7-17(16)18/h4-10H,1-2,11-14H2,3H3
• InChIKey: QOMYXXXCBBSQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)(methyl)(quinolin-4-ylmethyl)amine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(4-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.658522
• LogD (pH = 7.4): 3.7064173
• Log P: 3.7667356
• 摩尔折射率: 116.0063 cm^3
• 极化性: 44.992577 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9