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

• ChemBase编号: 397003
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1occc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccco1
• InChI: InChI=1S/C16H19N5OS/c1-20(10-14-4-3-9-22-14)11-15-18-19-16(21(15)2)23-12-13-5-7-17-8-6-13/h3-9H,10-12H2,1-2H3
• InChIKey: RTHGIDYUKQKVBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.063208
• LogD (pH = 7.4): 1.6210096
• Log P: 1.632773
• 摩尔折射率: 93.736 cm^3
• 极化性: 35.13915 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7