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

• ChemBase编号: 637561
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H19N5OS/c1-23(11-14-5-3-7-17-16(14)6-4-10-20-17)12-15-8-9-18(25-15)26-19-22-21-13-24(19)2/h3-10,13H,11-12H2,1-2H3
• InChIKey: ITIQWQSWHXKKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29428765
• LogD (pH = 7.4): 2.069559
• Log P: 2.964062
• 摩尔折射率: 105.0039 cm^3
• 极化性: 40.81234 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.53
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6