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

• ChemBase编号: 386484
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1c(OC)cccc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N5O4/c1-34-22-7-2-3-8-23(22)35-17-24(32)30-13-11-21-20(16-30)25(29-31(21)15-18-9-10-18)26(33)28-14-19-6-4-5-12-27-19/h2-8,12,18H,9-11,13-17H2,1H3,(H,28,33)
• InChIKey: HGSDOIIXUMIYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(2-methoxyphenoxy)acetyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(2-methoxyphenoxy)acetyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(2-methoxyphenoxy)acetyl]-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: 13.838319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4708647
• LogD (pH = 7.4): 1.4886026
• Log P: 1.488834
• 摩尔折射率: 140.9767 cm^3
• 极化性: 49.57305 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.44
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8