1-[3-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 324869
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(c2c(cn1)C(NCc1cc(C(=O)C)ccc1)CCC2)c1ncccc1
• Canonical SMILES: CC(=O)c1cccc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-15(26)17-7-4-6-16(12-17)13-23-19-8-5-9-20-18(19)14-24-25(20)21-10-2-3-11-22-21/h2-4,6-7,10-12,14,19,23H,5,8-9,13H2,1H3
• InChIKey: FDEWDCMDDNZVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26581788
• LogD (pH = 7.4): 1.9559597
• Log P: 3.0292056
• 摩尔折射率: 103.053 cm^3
• 极化性: 39.09222 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: 2.22
• LOG S: -4.1
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5