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

• ChemBase编号: 856151
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)COc1c(OC)cccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C25H29N5O4S/c1-28(12-18-15-35-16-26-18)25(32)24-19-13-29(10-9-20(19)30(27-24)11-17-7-8-17)23(31)14-34-22-6-4-3-5-21(22)33-2/h3-6,15-17H,7-14H2,1-2H3
• InChIKey: INVLSGDDNKZWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(2-methoxyphenoxy)acetyl]-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-[2-(2-methoxyphenoxy)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(2-methoxyphenoxy)acetyl]-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

• Acid pKa: 16.53391
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5888311
• LogD (pH = 7.4): 1.5889734
• Log P: 1.5889753
• 摩尔折射率: 143.2387 cm^3
• 极化性: 50.13296 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.52
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8