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

• ChemBase编号: 423282
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5OS/c1-23-9-8-16-15(11-23)17(22-21-16)19(25)24(2)10-14-12-26-18(20-14)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,22)
• InChIKey: AEVFSMZCUUEZQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.89376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54803157
• LogD (pH = 7.4): 1.9558456
• Log P: 2.1233656
• 摩尔折射率: 114.4858 cm^3
• 极化性: 39.385887 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4