{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 696887
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C18H25N3OS/c1-3-7-21-12-17(15(2)19-21)11-20(10-16-6-9-23-14-16)13-18-5-4-8-22-18/h3,6,9,12,14,18H,1,4-5,7-8,10-11,13H2,2H3
• InChIKey: TYPOKIALVNVDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0617977
• LogD (pH = 7.4): 2.7289875
• Log P: 3.1286268
• 摩尔折射率: 107.2314 cm^3
• 极化性: 36.796276 Å^3
• 极化表面积: 30.29 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: 3.36
• LOG S: -3.48
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8