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

• ChemBase编号: 467110
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c([nH]n1)CCN(C2)C(=O)CC12CC3CC(C2)CC(C1)C3)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-24(2)20(27)19-16-12-25(4-3-17(16)22-23-19)18(26)11-21-8-13-5-14(9-21)7-15(6-13)10-21/h13-15H,3-12H2,1-2H3,(H,22,23)
• InChIKey: ZADBVAFTUHFSEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.317201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3964998
• LogD (pH = 7.4): 1.3959957
• Log P: 1.3965081
• 摩尔折射率: 104.6504 cm^3
• 极化性: 39.59111 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3