[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 608324
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: Cc1cc(n(n1)C)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C18H22N4S/c1-14-7-9-23-18(14)13-22(11-16-6-4-5-8-19-16)12-17-10-15(2)20-21(17)3/h4-10H,11-13H2,1-3H3
• InChIKey: AIFSXXFRBUKOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.289935
• LogD (pH = 7.4): 3.1013877
• Log P: 3.1329224
• 摩尔折射率: 106.4503 cm^3
• 极化性: 36.400375 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.51
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6