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

• ChemBase编号: 357667
• 分子式: C25H25F2N5O2
• 平均质量: 465.4951064
• 单一同位素质量: 465.19763151
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(c(cc1)F)F)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H25F2N5O2/c26-20-7-6-17(11-21(20)27)12-23(33)31-10-8-22-19(15-31)24(30-32(22)14-16-4-5-16)25(34)29-13-18-3-1-2-9-28-18/h1-3,6-7,9,11,16H,4-5,8,10,12-15H2,(H,29,34)
• InChIKey: YIOJEVJBXMGDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3,4-difluorophenyl)acetyl]-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: 13.839204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.231376
• LogD (pH = 7.4): 2.249114
• Log P: 2.2493453
• 摩尔折射率: 133.7061 cm^3
• 极化性: 45.753407 Å^3
• 极化表面积: 80.12 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: 3.21
• LOG S: -6.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7