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

• ChemBase编号: 668860
• 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)c1c(Cl)cccc1)CCC2)c1ncccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H21ClN6/c23-18-6-1-2-8-21(18)28-15-16(13-26-28)12-25-19-7-5-9-20-17(19)14-27-29(20)22-10-3-4-11-24-22/h1-4,6,8,10-11,13-15,19,25H,5,7,9,12H2
• InChIKey: YTIBVYYRPSFLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-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-(2-chlorophenyl)pyrazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[1-(2-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): 1.5886351
• LogD (pH = 7.4): 3.3194823
• Log P: 4.1614213
• 摩尔折射率: 115.8167 cm^3
• 极化性: 44.30605 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: -5.73
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5