{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine

• ChemBase编号: 824002
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: c1(c(c[nH]n1)CNCCCc1c(ncs1)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CNCCCc1scnc1C
• InChI: InChI=1S/C19H24N4S/c1-13-6-7-16(9-14(13)2)19-17(11-22-23-19)10-20-8-4-5-18-15(3)21-12-24-18/h6-7,9,11-12,20H,4-5,8,10H2,1-3H3,(H,22,23)
• InChIKey: XBQGXEAJBPZLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.510474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0790406
• LogD (pH = 7.4): 2.0317154
• Log P: 4.2760024
• 摩尔折射率: 101.5466 cm^3
• 极化性: 39.565952 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.62
• LOG S: -3.99
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7