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

• ChemBase编号: 539026
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(o1)Sc1nncn1C)Cc1ccncc1)C
• InChI: InChI=1S/C18H23N5OS/c1-4-14(2)23(11-15-7-9-19-10-8-15)12-16-5-6-17(24-16)25-18-21-20-13-22(18)3/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: UMKMLPPEVYODHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21558812
• LogD (pH = 7.4): 1.9906217
• Log P: 2.8846402
• 摩尔折射率: 102.6171 cm^3
• 极化性: 38.819145 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.23
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8