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

• ChemBase编号: 843659
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H21N5OS/c1-10-13(22-9-16-10)5-7-20(3)15(21)14-11-8-19(2)6-4-12(11)17-18-14/h9H,4-8H2,1-3H3,(H,17,18)
• InChIKey: MRFZSVVCKLRMID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.923963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.006071
• LogD (pH = 7.4): 0.40212536
• Log P: 0.5695942
• 摩尔折射率: 89.1474 cm^3
• 极化性: 32.74898 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: -0.94
• LOG S: -2.03
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4