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

• ChemBase编号: 783173
• 分子式: C20H23ClFN3O
• 平均质量: 375.8675232
• 单一同位素质量: 375.15136827
• SMILES: c1(CN(C2CC2)C(=O)CCc2n[nH]c3c2CCCC3)c(F)cccc1Cl
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H23ClFN3O/c21-16-5-3-6-17(22)15(16)12-25(13-8-9-13)20(26)11-10-19-14-4-1-2-7-18(14)23-24-19/h3,5-6,13H,1-2,4,7-12H2,(H,23,24)
• InChIKey: CSVLBGFFNGGSOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.02701
• LogD (pH = 7.4): 4.027202
• Log P: 4.0272045
• 摩尔折射率: 101.2045 cm^3
• 极化性: 38.143814 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.02
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6