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

• ChemBase编号: 714258
• 分子式: C23H25F2N5O
• 平均质量: 425.4743064
• 单一同位素质量: 425.20271689
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H25F2N5O/c1-2-30-21-6-4-17(27-14-16-3-5-19(24)20(25)11-16)12-18(21)22(29-30)23(31)28-13-15-7-9-26-10-8-15/h3,5,7-11,17,27H,2,4,6,12-14H2,1H3,(H,28,31)
• InChIKey: QJIWRHOKNAOAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3,4-difluorophenyl)methyl]amino}-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3,4-difluorophenyl)methyl]amino}-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3,4-difluorobenzyl)amino]-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.91

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.223225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2792851
• LogD (pH = 7.4): 1.2644109
• Log P: 2.8900862
• 摩尔折射率: 126.4295 cm^3
• 极化性: 42.91317 Å^3
• 极化表面积: 71.84 Å^2