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

• ChemBase编号: 316320
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1cocc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cocc1)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C21H25N5O2S/c1-24(10-17-13-29-14-22-17)21(27)20-18-11-25(8-16-5-7-28-12-16)6-4-19(18)26(23-20)9-15-2-3-15/h5,7,12-15H,2-4,6,8-11H2,1H3
• InChIKey: QBZIPKWTAXYIOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7400133
• LogD (pH = 7.4): 1.8042954
• Log P: 1.8675673
• 摩尔折射率: 123.6682 cm^3
• 极化性: 42.166267 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 1.8
• LOG S: -2.56
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7