N-(2-methoxyethyl)-5-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 795150
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c2c1CN(C)CC2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H28N6O2/c1-12-14(13(2)23(4)21-12)11-24(8-9-26-5)18(25)17-15-10-22(3)7-6-16(15)19-20-17/h6-11H2,1-5H3,(H,19,20)
• InChIKey: IHVCGWIVDJJYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-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: 9.8715315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5070641
• LogD (pH = 7.4): -0.09744027
• Log P: 0.07014665
• 摩尔折射率: 114.3861 cm^3
• 极化性: 37.83364 Å^3
• 极化表面积: 79.28 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: -1.14
• LOG S: -2.17
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6