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

• ChemBase编号: 335852
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4S/c1-3-8-23-16(2)19(11-21-23)14-22(13-18-6-9-24-15-18)12-17-5-4-7-20-10-17/h4-7,9-11,15H,3,8,12-14H2,1-2H3
• InChIKey: URJRIPLDJIAHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(5-methyl-1-propylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(5-methyl-1-propyl-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): 1.8177155
• LogD (pH = 7.4): 3.2534254
• Log P: 3.43311
• 摩尔折射率: 112.1005 cm^3
• 极化性: 38.32518 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: 3.18
• LOG S: -2.09
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8