[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 827890
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nc(sc1C)C)C(N(Cc1cc(Cn2nccc2)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C20H26N4OS/c1-14(20-15(2)26-16(3)22-20)23(4)12-17-7-8-19(25-5)18(11-17)13-24-10-6-9-21-24/h6-11,14H,12-13H2,1-5H3
• InChIKey: KPXPTEMAOIJCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.978997
• LogD (pH = 7.4): 3.486699
• Log P: 3.7117321
• 摩尔折射率: 117.8696 cm^3
• 极化性: 40.78155 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.47
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7