N-methyl-N-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}thian-4-amine

• ChemBase编号: 864161
• 分子式: C14H19N3S2
• 平均质量: 293.45076
• 单一同位素质量: 293.10203962
• SMILES: c1(sc(cc1)CN(C1CCSCC1)C)c1n[nH]cc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C14H19N3S2/c1-17(11-5-8-18-9-6-11)10-12-2-3-14(19-12)13-4-7-15-16-13/h2-4,7,11H,5-6,8-10H2,1H3,(H,15,16)
• InChIKey: VVIILPFWOAIISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}thian-4-amine
• 别名: N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• Acid pKa: 14.381217
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3557836
• LogD (pH = 7.4): 0.9727681
• Log P: 3.01415
• 摩尔折射率: 84.1794 cm^3
• 极化性: 33.51146 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.81
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4