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

• ChemBase编号: 793561
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cnccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccnc1)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C23H26FN5O/c1-29-21-9-8-18(26-12-10-16-5-4-11-25-14-16)13-19(21)22(28-29)23(30)27-15-17-6-2-3-7-20(17)24/h2-7,11,14,18,26H,8-10,12-13,15H2,1H3,(H,27,30)
• InChIKey: RDJDQGVYHBGVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52229655
• LogD (pH = 7.4): 0.42823637
• Log P: 2.6792374
• 摩尔折射率: 126.2195 cm^3
• 极化性: 43.141693 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.57
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7