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

• ChemBase编号: 367194
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(C(=O)N(C2CC2)CC#Cc2ccccc2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21N3O/c24-20(18-15-21-23-14-5-4-10-19(18)23)22(17-11-12-17)13-6-9-16-7-2-1-3-8-16/h1-3,7-8,15,17H,4-5,10-14H2
• InChIKey: OGCBTQNFOXCGCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0560617
• LogD (pH = 7.4): 3.056099
• Log P: 3.0560994
• 摩尔折射率: 103.832 cm^3
• 极化性: 35.259434 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5