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

• ChemBase编号: 743862
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3/c23-19(15-10-20-22-8-2-1-3-16(15)22)21(14-5-6-14)11-13-4-7-17-18(9-13)25-12-24-17/h4,7,9-10,14H,1-3,5-6,8,11-12H2
• InChIKey: KYAZORRAXAWRCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.205451
• LogD (pH = 7.4): 2.2054884
• Log P: 2.205489
• 摩尔折射率: 103.967 cm^3
• 极化性: 35.171017 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.27
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4