N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 317374
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCc1n[nH]c(=O)cc1)CCCCC2
• Canonical SMILES: O=C(CCc1ccc(=O)[nH]n1)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C21H24N4O2/c26-20(10-7-15-8-11-21(27)25-24-15)22-13-14-6-9-19-17(12-14)16-4-2-1-3-5-18(16)23-19/h6,8-9,11-12,23H,1-5,7,10,13H2,(H,22,26)(H,25,27)
• InChIKey: IMXMNWQWXJCSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.502864
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4288461
• LogD (pH = 7.4): 2.4285467
• Log P: 2.4288502
• 摩尔折射率: 105.8634 cm^3
• 极化性: 40.75309 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5