[(5-chlorothiophen-2-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 652586
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: n1(c(c(cn1)C(NCc1sc(cc1)Cl)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C18H20ClN3OS/c1-12(20-10-16-8-9-18(19)24-16)17-11-21-22(13(17)2)14-4-6-15(23-3)7-5-14/h4-9,11-12,20H,10H2,1-3H3
• InChIKey: BIVFAUWOAWZPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.072359
• LogD (pH = 7.4): 3.8039737
• Log P: 4.4832735
• 摩尔折射率: 99.1666 cm^3
• 极化性: 38.89226 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.17
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5