(furan-2-ylmethyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 770024
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H23N3OS/c1-3-7-21-15(2)17(10-19-21)12-20(11-16-6-9-23-14-16)13-18-5-4-8-22-18/h4-6,8-10,14H,3,7,11-13H2,1-2H3
• InChIKey: YBLHXHRLYOACSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(5-methyl-1-propylpyrazol-4-yl)methyl](thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0861204
• LogD (pH = 7.4): 3.5277972
• Log P: 3.711029
• 摩尔折射率: 106.6483 cm^3
• 极化性: 36.08553 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.89
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 8