N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 599923
• 分子式: C20H22N4S
• 平均质量: 350.48048
• 单一同位素质量: 350.15651772
• SMILES: n1(c2c(cn1)C(NCc1cc(SC)ccc1)CCC2)c1ncccc1
• Canonical SMILES: CSc1cccc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H22N4S/c1-25-16-7-4-6-15(12-16)13-22-18-8-5-9-19-17(18)14-23-24(19)20-10-2-3-11-21-20/h2-4,6-7,10-12,14,18,22H,5,8-9,13H2,1H3
• InChIKey: XTYRLSQMFOFZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[3-(methylthio)benzyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2142324
• LogD (pH = 7.4): 2.842851
• Log P: 4.0997753
• 摩尔折射率: 105.4091 cm^3
• 极化性: 40.25561 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.7
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4