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

• ChemBase编号: 361958
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C26H27N5O4/c32-25(28-13-18-5-3-4-11-27-18)24-19-15-30(12-10-20(19)31(29-24)14-17-8-9-17)26(33)23-16-34-21-6-1-2-7-22(21)35-23/h1-7,11,17,23H,8-10,12-16H2,(H,28,32)
• InChIKey: QVOUIEXXCMLFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-2-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-2-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-2-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: 12.62288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5112959
• LogD (pH = 7.4): 1.5290315
• Log P: 1.5292653
• 摩尔折射率: 138.753 cm^3
• 极化性: 48.85231 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: 1.52
• LOG S: -5.77
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6