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

• ChemBase编号: 541536
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c12c(nn(c1CCN(C2)Cc1occc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccco1)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C20H23N5O2S/c26-20(22-10-18-21-6-9-28-18)19-16-13-24(12-15-2-1-8-27-15)7-5-17(16)25(23-19)11-14-3-4-14/h1-2,6,8-9,14H,3-5,7,10-13H2,(H,22,26)
• InChIKey: KCWPTOPXAJKPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2-furylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3489522
• LogD (pH = 7.4): 1.4797406
• Log P: 1.5555869
• 摩尔折射率: 118.4982 cm^3
• 极化性: 40.33634 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 1.89
• LOG S: -4.3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7