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

• ChemBase编号: 653233
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(nnc1SC)CN(Cc1ncccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C16H23N5OS/c1-20(10-13-6-3-4-8-17-13)12-15-18-19-16(23-2)21(15)11-14-7-5-9-22-14/h3-4,6,8,14H,5,7,9-12H2,1-2H3
• InChIKey: KSMQMAFLEYJGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.327629
• LogD (pH = 7.4): 1.4500823
• Log P: 1.4518921
• 摩尔折射率: 94.4158 cm^3
• 极化性: 36.011703 Å^3
• 极化表面积: 56.07 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: -0.72
• LOG S: -2.25
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6