({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 820815
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1n(cc(c1C)CNCc1ncccc1)CCN1CCSCC1
• Canonical SMILES: Cc1nn(cc1CNCc1ccccn1)CCN1CCSCC1
• InChI: InChI=1S/C17H25N5S/c1-15-16(12-18-13-17-4-2-3-5-19-17)14-22(20-15)7-6-21-8-10-23-11-9-21/h2-5,14,18H,6-13H2,1H3
• InChIKey: LMIHDXCOFAPIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-methyl-1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9995215
• LogD (pH = 7.4): 0.26618055
• Log P: 1.0589007
• 摩尔折射率: 108.1136 cm^3
• 极化性: 37.62924 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: 0.44
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7