N-cyclopropyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 529929
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnn2c1CCCC2)NC1CC1
• InChI: InChI=1S/C16H23N5O2/c22-15(19-11-4-5-11)14-10-17-6-8-20(14)16(23)12-9-18-21-7-2-1-3-13(12)21/h9,11,14,17H,1-8,10H2,(H,19,22)
• InChIKey: HAZKCOVXVJDQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.977917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.143367
• LogD (pH = 7.4): -0.7378267
• Log P: -0.571473
• 摩尔折射率: 96.8917 cm^3
• 极化性: 32.512383 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -1.4
• LOG S: -1.63
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3