N-cyclopentyl-5-[(3-hydroxyphenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 821835
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-23-18-9-10-24(12-14-5-4-8-16(25)11-14)13-17(18)19(22-23)20(26)21-15-6-2-3-7-15/h4-5,8,11,15,25H,2-3,6-7,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: HESALWJOCGETTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[(3-hydroxyphenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[(3-hydroxyphenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(3-hydroxybenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.417283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0801699
• LogD (pH = 7.4): 2.2252185
• Log P: 2.309467
• 摩尔折射率: 113.4114 cm^3
• 极化性: 38.49734 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -4.38
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4