N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 431739
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1c(c(c(cc1)OC)F)F)CCCC2
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21F2N3O2/c1-25-15-8-6-11(17(19)18(15)20)10-21-16(24)9-7-14-12-4-2-3-5-13(12)22-23-14/h6,8H,2-5,7,9-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZFJCOQAXCYXHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.946916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7187555
• LogD (pH = 7.4): 2.7189472
• Log P: 2.7189498
• 摩尔折射率: 90.9714 cm^3
• 极化性: 33.721703 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6