N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 829924
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18(15-12-20-21-10-4-3-6-16(15)21)19-11-14-9-8-13-5-1-2-7-17(13)23-14/h1-2,5,7,12,14H,3-4,6,8-11H2,(H,19,22)/t14-/m1/s1
• InChIKey: QUZFGSCCTPHIBB-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3567772
• LogD (pH = 7.4): 2.3568149
• Log P: 2.3568156
• 摩尔折射率: 99.6126 cm^3
• 极化性: 33.290237 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.71
• LOG S: -3.79
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3