6-chloro-N-cyclopropyl-3-fluoro-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 614389
• 分子式: C18H19ClFN5O
• 平均质量: 375.8277632
• 单一同位素质量: 375.12621615
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H19ClFN5O/c1-10-14(11(2)23(3)22-10)9-24(13-5-6-13)18(26)16-17(20)25-8-12(19)4-7-15(25)21-16/h4,7-8,13H,5-6,9H2,1-3H3
• InChIKey: QBMYIXWJSRNDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-cyclopropyl-3-fluoro-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-cyclopropyl-3-fluoro-N-[(trimethylpyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-cyclopropyl-3-fluoro-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.025593
• LogD (pH = 7.4): 2.0277052
• Log P: 2.0277321
• 摩尔折射率: 109.8803 cm^3
• 极化性: 36.097767 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4