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

• ChemBase编号: 462968
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: c1([nH]nc(c1)C)CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H21N3OS/c1-11-8-13(16-15-11)9-17(6-3-7-18)10-14-5-4-12(2)19-14/h4-5,8,18H,3,6-7,9-10H2,1-2H3,(H,15,16)
• InChIKey: DQXKEVFGMNJUSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.588797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22076468
• LogD (pH = 7.4): 1.4731971
• Log P: 1.923271
• 摩尔折射率: 80.4736 cm^3
• 极化性: 30.25537 Å^3
• 极化表面积: 52.15 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: 2.24
• LOG S: -2.15
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7