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

• ChemBase编号: 473708
• 分子式: C20H21N5O2S2
• 平均质量: 427.54304
• 单一同位素质量: 427.11366694
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cscc1)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C20H21N5O2S2/c26-19(22-9-17-21-5-8-29-17)18-15-11-24(20(27)14-4-7-28-12-14)6-3-16(15)25(23-18)10-13-1-2-13/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,22,26)
• InChIKey: WVICCAPUNOYPMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6321813
• LogD (pH = 7.4): 1.6323751
• Log P: 1.6323779
• 摩尔折射率: 123.5422 cm^3
• 极化性: 41.740227 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6