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

• ChemBase编号: 370047
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H23N5O/c23-17(13-10-19-22-9-5-4-8-16(13)22)18-11-15-12-6-2-1-3-7-14(12)20-21-15/h10H,1-9,11H2,(H,18,23)(H,20,21)
• InChIKey: BYGRDELGBJHIPL-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}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.519901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9394358
• LogD (pH = 7.4): 1.9395851
• Log P: 1.9395872
• 摩尔折射率: 101.3721 cm^3
• 极化性: 33.03476 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.73
• LOG S: -3.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3