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

• ChemBase编号: 441599
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c2c(n[nH]1)CCN(C2)CCC1=C(CCCC1(C)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CCC1=C(C)CCCC1(C)C)CC2
• InChI: InChI=1S/C19H30N4O/c1-13-6-5-9-19(2,3)15(13)7-10-23-11-8-16-14(12-23)17(22-21-16)18(24)20-4/h5-12H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: HFESDYCPHBDCPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.418968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38707465
• LogD (pH = 7.4): 1.3815428
• Log P: 1.9915223
• 摩尔折射率: 99.4512 cm^3
• 极化性: 37.34208 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4