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

• ChemBase编号: 737271
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CCCc1ccccc1)CC2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C24H29N5OS/c30-24(26-15-22-25-11-14-31-22)23-20-17-28(12-4-7-18-5-2-1-3-6-18)13-10-21(20)29(27-23)16-19-8-9-19/h1-3,5-6,11,14,19H,4,7-10,12-13,15-17H2,(H,26,30)
• InChIKey: CYHJJSCRFMPTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-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-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-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: 13.815437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7753263
• LogD (pH = 7.4): 2.537988
• Log P: 3.22857
• 摩尔折射率: 135.4633 cm^3
• 极化性: 47.030823 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9