N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 634640
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2n(nc1)CCCC2)C(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(17-13-22-25-10-4-3-7-20(17)25)24-19-9-8-18(19)23-16-11-14-5-1-2-6-15(14)12-16/h1-2,5-6,13,16,18-19,23H,3-4,7-12H2,(H,24,26)/t18-,19+/m1/s1
• InChIKey: OKUKQPKSWWTBLJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.804245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7015086
• LogD (pH = 7.4): 0.52135605
• Log P: 2.4422598
• 摩尔折射率: 113.4328 cm^3
• 极化性: 38.849663 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.65
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4