N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 545646
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-25-19-15(12-14-4-2-5-16(14)22-19)18(24)20-9-3-11-23-17(8-10-21-23)13-6-7-13/h8,10,12-13H,2-7,9,11H2,1H3,(H,20,24)
• InChIKey: MKVLHKIDYJAUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.435585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.060315
• LogD (pH = 7.4): 2.061138
• Log P: 2.061149
• 摩尔折射率: 107.3112 cm^3
• 极化性: 36.08525 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.37
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7