4-(1H-imidazol-1-ylmethyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-ol

• ChemBase编号: 698715
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H19N5O2/c23-16(15-3-1-2-14-4-7-19-22(14)15)21-9-5-17(24,6-10-21)12-20-11-8-18-13-20/h1-4,7-8,11,13,24H,5-6,9-10,12H2
• InChIKey: LABKIXUEWVMECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66039115
• LogD (pH = 7.4): -0.19584629
• Log P: -0.13006824
• 摩尔折射率: 100.2816 cm^3
• 极化性: 34.070553 Å^3
• 极化表面积: 75.66 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: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.29
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3