N-[(4-fluorophenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 590828
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1n(C)nc2c1CCCC2)Cc1ccncc1
• InChI: InChI=1S/C22H23FN4O/c1-26-21(19-4-2-3-5-20(19)25-26)22(28)27(15-17-10-12-24-13-11-17)14-16-6-8-18(23)9-7-16/h6-13H,2-5,14-15H2,1H3
• InChIKey: IDPGGCRLZVOXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-2-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2095745
• LogD (pH = 7.4): 3.3176248
• Log P: 3.3192453
• 摩尔折射率: 118.0538 cm^3
• 极化性: 39.844784 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5