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

• ChemBase编号: 328764
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(cc(c1)C)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cc(C)cc(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C28H32N4O3/c1-18-14-19(2)16-21(15-18)28(34)31-12-11-25-24(17-31)26(27(33)29-22-6-7-22)30-32(25)13-10-20-4-8-23(35-3)9-5-20/h4-5,8-9,14-16,22H,6-7,10-13,17H2,1-3H3,(H,29,33)
• InChIKey: NEHRIZGCWLYMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9627957
• LogD (pH = 7.4): 3.9627964
• Log P: 3.9627967
• 摩尔折射率: 148.4708 cm^3
• 极化性: 51.159233 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.89
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6