(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 357678
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(c2c(sc1)CCCC2)CNC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C14H20N4S/c1-11(7-18-10-15-9-17-18)16-6-12-8-19-14-5-3-2-4-13(12)14/h8-11,16H,2-7H2,1H3
• InChIKey: MQPRIZKHKSXSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: (4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1692047
• LogD (pH = 7.4): 1.3211842
• Log P: 2.8563666
• 摩尔折射率: 90.4174 cm^3
• 极化性: 29.783321 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.34
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5