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

• ChemBase编号: 657674
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1sccc1)Cc1occc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C18H21N3OS/c1-3-8-21-12-16(15(2)19-21)11-20(13-17-6-4-9-22-17)14-18-7-5-10-23-18/h3-7,9-10,12H,1,8,11,13-14H2,2H3
• InChIKey: VBRZXEGXYMVHEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.844501
• LogD (pH = 7.4): 3.3805153
• Log P: 3.6271968
• 摩尔折射率: 105.7643 cm^3
• 极化性: 35.924664 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: 3.57
• LOG S: -3.63
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 8