N-[(2-fluorophenyl)methyl]-1-methyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 562546
• 分子式: C23H32FN5O2
• 平均质量: 429.5308832
• 单一同位素质量: 429.25400351
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCN1CCOCC1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCN1CCOCC1)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C23H32FN5O2/c1-28-21-8-7-18(25-9-4-10-29-11-13-31-14-12-29)15-19(21)22(27-28)23(30)26-16-17-5-2-3-6-20(17)24/h2-3,5-6,18,25H,4,7-16H2,1H3,(H,26,30)
• InChIKey: YZNYNXUTCHSCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-methyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-methyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-1-methyl-5-{[3-(4-morpholinyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.167723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0446646
• LogD (pH = 7.4): -0.6554885
• Log P: 1.7438793
• 摩尔折射率: 130.9678 cm^3
• 极化性: 45.237415 Å^3

Provided by Chembridge

• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.79