N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-fluoro-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 598021
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1F)cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H20FN5O/c1-23(11-14-12-7-3-2-4-8-13(12)21-22-14)18(25)16-17(19)24-10-6-5-9-15(24)20-16/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,21,22)
• InChIKey: VWSAKGCUZSDMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-fluoro-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-fluoro-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2457194
• LogD (pH = 7.4): 2.2459016
• Log P: 2.2459037
• 摩尔折射率: 94.4996 cm^3
• 极化性: 34.241108 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.38
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3