N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(oxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 538674
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCC1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1CCCO1)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N4O4/c1-31-18-8-4-16(5-9-18)10-13-28-20-11-12-27(24(30)21-3-2-14-32-21)15-19(20)22(26-28)23(29)25-17-6-7-17/h4-5,8-9,17,21H,2-3,6-7,10-15H2,1H3,(H,25,29)
• InChIKey: CBQLFXYAAVYXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(oxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(oxolane-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.525411
• LogD (pH = 7.4): 1.5254116
• Log P: 1.5254116
• 摩尔折射率: 131.4576 cm^3
• 极化性: 45.620033 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.72
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6