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

• ChemBase编号: 683101
• 分子式: C22H21ClN6
• 平均质量: 404.89534
• 单一同位素质量: 404.15162238
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1cc(Cl)ccc1)CCC2)c1ncccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H21ClN6/c23-17-5-3-6-18(11-17)28-15-16(13-26-28)12-25-20-7-4-8-21-19(20)14-27-29(21)22-9-1-2-10-24-22/h1-3,5-6,9-11,13-15,20,25H,4,7-8,12H2
• InChIKey: KYNAEORAHGLISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5879416
• LogD (pH = 7.4): 3.318728
• Log P: 4.1614213
• 摩尔折射率: 115.8167 cm^3
• 极化性: 44.292965 Å^3
• 极化表面积: 60.56 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.96
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5