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

• ChemBase编号: 855397
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C22H25N5O2S/c28-17-3-1-2-16(10-17)12-26-8-6-19-18(14-26)21(25-27(19)13-15-4-5-15)22(29)24-11-20-23-7-9-30-20/h1-3,7,9-10,15,28H,4-6,8,11-14H2,(H,24,29)
• InChIKey: ALSXSLYENLJSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(3-hydroxyphenyl)methyl]-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-[(3-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3-hydroxybenzyl)-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: 9.417151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0049052
• LogD (pH = 7.4): 2.1148856
• Log P: 2.1917748
• 摩尔折射率: 128.0882 cm^3
• 极化性: 44.04811 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.05
• LOG S: -4.95
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7