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

• ChemBase编号: 567541
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(F)ccc1)F)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cccc(c1F)F)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C22H23F2N5O/c1-29-19-6-5-16(26-13-15-3-2-4-18(23)20(15)24)11-17(19)21(28-29)22(30)27-12-14-7-9-25-10-8-14/h2-4,7-10,16,26H,5-6,11-13H2,1H3,(H,27,30)
• InChIKey: HQPDRWKSQRDVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-difluorophenyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,3-difluorophenyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,3-difluorobenzyl)amino]-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39051083
• LogD (pH = 7.4): 1.3864951
• Log P: 2.5332782
• 摩尔折射率: 121.6809 cm^3
• 极化性: 41.081337 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -6.27
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6