1-(cyclopropylmethyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 708272
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c12c(nn(c1CCN(C(=O)c1sc(cc1)COC)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N5O3S/c1-32-15-18-7-8-21(33-18)24(31)28-11-9-20-19(14-28)22(27-29(20)13-16-5-6-16)23(30)26-12-17-4-2-3-10-25-17/h2-4,7-8,10,16H,5-6,9,11-15H2,1H3,(H,26,30)
• InChIKey: PCTVEBXPZQCUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-{[5-(methoxymethyl)-2-thienyl]carbonyl}-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8869042
• LogD (pH = 7.4): 1.9046422
• Log P: 1.9048736
• 摩尔折射率: 137.463 cm^3
• 极化性: 47.388588 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -6.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7