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

• ChemBase编号: 778343
• 分子式: C23H21ClN6
• 平均质量: 416.90604
• 单一同位素质量: 416.15162238
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)Cl)CCC2)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H21ClN6/c24-18-9-7-17(8-10-18)23-27-13-16(14-28-23)12-26-20-4-3-5-21-19(20)15-29-30(21)22-6-1-2-11-25-22/h1-2,6-11,13-15,20,26H,3-5,12H2
• InChIKey: UAVQETJMOLJAMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7566029
• LogD (pH = 7.4): 3.5104575
• Log P: 4.261791
• 摩尔折射率: 129.5304 cm^3
• 极化性: 45.704468 Å^3
• 极化表面积: 68.52 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: 3.15
• LOG S: -5.7
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5