1-(cyclopropylmethyl)-5-(9H-fluoren-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 685692
• 分子式: C29H29N5OS
• 平均质量: 495.63846
• 单一同位素质量: 495.20928157
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(c3c(C2)cccc3)cc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C29H29N5OS/c35-29(31-15-27-30-10-12-36-27)28-25-18-33(11-9-26(25)34(32-28)17-19-5-6-19)16-20-7-8-24-22(13-20)14-21-3-1-2-4-23(21)24/h1-4,7-8,10,12-13,19H,5-6,9,11,14-18H2,(H,31,35)
• InChIKey: HUXYOSJEWPALNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(9H-fluoren-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-(9H-fluoren-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(9H-fluoren-2-ylmethyl)-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: 13.815279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4083698
• LogD (pH = 7.4): 3.9815218
• Log P: 4.2611136
• 摩尔折射率: 154.9227 cm^3
• 极化性: 55.396225 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7