1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 392658
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(OCCO2)cc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H27N5O4/c32-25(28-14-19-3-1-2-9-27-19)24-20-16-30(10-8-21(20)31(29-24)15-17-4-5-17)26(33)18-6-7-22-23(13-18)35-12-11-34-22/h1-3,6-7,9,13,17H,4-5,8,10-12,14-16H2,(H,28,32)
• InChIKey: HSHOECQMTUDSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4789392
• LogD (pH = 7.4): 1.4966773
• Log P: 1.4969087
• 摩尔折射率: 140.1793 cm^3
• 极化性: 48.63882 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -6.3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6