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

• ChemBase编号: 401820
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C19H22N4S/c1-3-8-23-14-19(16(2)21-23)13-22(12-18-6-9-24-15-18)11-17-5-4-7-20-10-17/h3-7,9-10,14-15H,1,8,11-13H2,2H3
• InChIKey: AMTVMTFGQJPBMU-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}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-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): 1.6378465
• LogD (pH = 7.4): 3.0496163
• Log P: 3.2168384
• 摩尔折射率: 111.4324 cm^3
• 极化性: 38.165066 Å^3
• 极化表面积: 33.95 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: 2.9
• LOG S: -1.84
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8