N-cyclopentyl-1-methyl-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 612762
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nccs1)C)NC1CCCC1
• InChI: InChI=1S/C17H23N5OS/c1-21-14-6-8-22(11-15-18-7-9-24-15)10-13(14)16(20-21)17(23)19-12-4-2-3-5-12/h7,9,12H,2-6,8,10-11H2,1H3,(H,19,23)
• InChIKey: HJYWMEFWWCUIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.227795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9622002
• LogD (pH = 7.4): 1.3373234
• Log P: 1.3449917
• 摩尔折射率: 105.9659 cm^3
• 极化性: 35.702534 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4