1-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 835178
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1(c2c(cn1)C(NCc1cc(sc1)C(=O)C)CCC2)c1ncccc1
• Canonical SMILES: CC(=O)c1scc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C19H20N4OS/c1-13(24)18-9-14(12-25-18)10-21-16-5-4-6-17-15(16)11-22-23(17)19-7-2-3-8-20-19/h2-3,7-9,11-12,16,21H,4-6,10H2,1H3
• InChIKey: PPIWVGBDNXXKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4629682
• LogD (pH = 7.4): 2.1973937
• Log P: 2.942087
• 摩尔折射率: 99.9429 cm^3
• 极化性: 37.755623 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5