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

• ChemBase编号: 409924
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(C(=O)NCc3n[nH]c4c3CCCCC4)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H19N5O/c23-17(16-8-4-5-12-9-10-19-22(12)16)18-11-15-13-6-2-1-3-7-14(13)20-21-15/h4-5,8-10H,1-3,6-7,11H2,(H,18,23)(H,20,21)
• InChIKey: OLTOKAZFMCSKQX-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}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.441688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.268378
• LogD (pH = 7.4): 2.268544
• Log P: 2.268546
• 摩尔折射率: 99.723 cm^3
• 极化性: 33.351437 Å^3
• 极化表面积: 75.08 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: 2.75
• LOG S: -3.81
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3