N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 530625
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H24N4O2/c1-23(11-17-13-7-3-2-4-8-16(13)21-22-17)19(25)14-10-12-6-5-9-15(12)20-18(14)24/h10H,2-9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: QNNNBGLQZCBOJV-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}-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.519677
• LogD (pH = 7.4): 1.519684
• Log P: 1.5197905
• 摩尔折射率: 98.4506 cm^3
• 极化性: 36.201424 Å^3
• 极化表面积: 78.09 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: 1.51
• LOG S: -2.97
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3