3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase编号: 694725
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: n1n(c(cc1C)C)CCCN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N3OS/c1-14-12-15(2)20(18-14)10-4-8-19(9-5-11-21)13-17-7-6-16(3)22-17/h6-7,12,21H,4-5,8-11,13H2,1-3H3
• InChIKey: PVEZURDSFFSZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)propyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88741904
• LogD (pH = 7.4): 0.49721032
• Log P: 2.4637146
• 摩尔折射率: 105.3036 cm^3
• 极化性: 35.620125 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.57
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9