N-cyclopentyl-3-fluoro-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 467057
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N(C1CCCC1)Cc1ccsc1
• InChI: InChI=1S/C18H18FN3OS/c19-17-16(20-15-7-3-4-9-21(15)17)18(23)22(14-5-1-2-6-14)11-13-8-10-24-12-13/h3-4,7-10,12,14H,1-2,5-6,11H2
• InChIKey: PTUXXWOVPBGVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-fluoro-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-3-fluoro-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-cyclopentyl-3-fluoro-N-(3-thienylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.334403
• LogD (pH = 7.4): 3.3344743
• Log P: 3.3344753
• 摩尔折射率: 92.7387 cm^3
• 极化性: 34.39133 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4