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

• ChemBase编号: 387304
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Oc1ccccc1)C)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C(Oc1ccccc1)C
• InChI: InChI=1S/C26H29N5O3/c1-18(34-21-8-3-2-4-9-21)26(33)30-14-12-23-22(17-30)24(29-31(23)16-19-10-11-19)25(32)28-15-20-7-5-6-13-27-20/h2-9,13,18-19H,10-12,14-17H2,1H3,(H,28,32)
• InChIKey: PQOSYPREJNOTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-phenoxypropanoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-phenoxypropanoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2-phenoxypropanoyl)-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: 13.839023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1973002
• LogD (pH = 7.4): 2.215038
• Log P: 2.2152696
• 摩尔折射率: 139.0074 cm^3
• 极化性: 48.876728 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.84
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8