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

• ChemBase编号: 404977
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c(c1)C)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H28N6O3/c1-15-13-20(27-26-15)24(32)29-11-10-21-19(14-29)22(23(31)25-17-5-6-17)28-30(21)12-9-16-3-7-18(33-2)8-4-16/h3-4,7-8,13,17H,5-6,9-12,14H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: ABYBNDDEKZFNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(5-methyl-1H-pyrazole-3-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-(5-methyl-1H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.878278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8255417
• LogD (pH = 7.4): 1.8254086
• Log P: 1.8255495
• 摩尔折射率: 136.8535 cm^3
• 极化性: 46.25354 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 1.62
• LOG S: -6.95
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6