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

• ChemBase编号: 477125
• 分子式: C23H21ClFN5
• 平均质量: 421.8977432
• 单一同位素质量: 421.1469516
• SMILES: n1(c2c(cn1)C(NCc1c(n[nH]c1)c1ccc(cc1)Cl)CCC2)c1c(F)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H21ClFN5/c24-17-10-8-15(9-11-17)23-16(13-27-29-23)12-26-20-5-3-7-21-18(20)14-28-30(21)22-6-2-1-4-19(22)25/h1-2,4,6,8-11,13-14,20,26H,3,5,7,12H2,(H,27,29)
• InChIKey: VGBRVGAVQKSQOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4754305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2902017
• LogD (pH = 7.4): 3.916754
• Log P: 5.178779
• 摩尔折射率: 117.9664 cm^3
• 极化性: 46.19498 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.46
• LOG S: -5.84
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5