(furan-2-ylmethyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 675684
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1(ncc(c1)CN(Cc1cscc1)Cc1occc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1ccsc1)Cc1ccco1)C
• InChI: InChI=1S/C17H21N3OS/c1-14(2)20-11-16(8-18-20)10-19(9-15-5-7-22-13-15)12-17-4-3-6-21-17/h3-8,11,13-14H,9-10,12H2,1-2H3
• InChIKey: AMOSCANFHIVPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(1-isopropylpyrazol-4-yl)methyl](thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[(1-isopropyl-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): 1.8964658
• LogD (pH = 7.4): 3.2600846
• Log P: 3.4055204
• 摩尔折射率: 101.3934 cm^3
• 极化性: 34.32314 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.21
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7