N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 577225
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H20ClFN4O/c1-23-8-7-16-13(9-23)17(22-21-16)18(25)24(11-5-6-11)10-12-14(19)3-2-4-15(12)20/h2-4,11H,5-10H2,1H3,(H,21,22)
• InChIKey: MAFIDTKQZVEZQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9955486
• LogD (pH = 7.4): 2.4030693
• Log P: 2.5706418
• 摩尔折射率: 96.9304 cm^3
• 极化性: 35.88289 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4