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

• ChemBase编号: 564661
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: N1=C(C(=O)NCc2n[nH]c3c2CCCCC3)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C14H19N5O2/c20-13-7-6-11(17-19-13)14(21)15-8-12-9-4-2-1-3-5-10(9)16-18-12/h1-8H2,(H,15,21)(H,16,18)(H,19,20)
• InChIKey: PKFLROVPLQOKJC-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}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.621469
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7249602
• LogD (pH = 7.4): 0.725049
• Log P: 0.7250735
• 摩尔折射率: 77.7737 cm^3
• 极化性: 28.984764 Å^3
• 极化表面积: 99.24 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: 3
• Log P: -0.15
• LOG S: -2.49
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 3