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

• ChemBase编号: 334045
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)CC1=CCCCC1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)CC1=CCCCC1
• InChI: InChI=1S/C24H30N4O2/c1-26(2)24(30)23-20-17-27(22(29)15-18-9-5-3-6-10-18)14-13-21(20)28(25-23)16-19-11-7-4-8-12-19/h4,7-9,11-12H,3,5-6,10,13-17H2,1-2H3
• InChIKey: UPLKXVDBWIYQDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6054244
• LogD (pH = 7.4): 2.6054251
• Log P: 2.6054251
• 摩尔折射率: 130.8125 cm^3
• 极化性: 44.776314 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -5.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5