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

• ChemBase编号: 614213
• 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(ccc(c1)F)F)C(=O)NCc1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)F
• InChI: InChI=1S/C22H23F2N5O/c1-29-20-5-3-17(26-13-15-10-16(23)2-4-19(15)24)11-18(20)21(28-29)22(30)27-12-14-6-8-25-9-7-14/h2,4,6-10,17,26H,3,5,11-13H2,1H3,(H,27,30)
• InChIKey: YSEJIRROXLIJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,5-difluorophenyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,5-difluorophenyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,5-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: 14.229033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37937766
• LogD (pH = 7.4): 1.4027381
• Log P: 2.5332782
• 摩尔折射率: 121.6809 cm^3
• 极化性: 41.083843 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: 2.34
• LOG S: -5.52
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6