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

• ChemBase编号: 384777
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(cc1)F)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H24FN5O2/c25-18-8-6-17(7-9-18)24(32)29-12-10-21-20(15-29)22(28-30(21)14-16-4-5-16)23(31)27-13-19-3-1-2-11-26-19/h1-3,6-9,11,16H,4-5,10,12-15H2,(H,27,31)
• InChIKey: CYPUUDHOVJSWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(4-fluorobenzoyl)-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: 13.839122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1085086
• LogD (pH = 7.4): 2.1262467
• Log P: 2.126478
• 摩尔折射率: 129.4383 cm^3
• 极化性: 43.98832 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -6.56
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6