1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 600592
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(sc1)CCCC3)C2)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1csc2c1CCCC2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H29N5O3S/c1-33-12-11-30-21-8-10-29(25(32)20-16-34-22-7-3-2-6-18(20)22)15-19(21)23(28-30)24(31)27-14-17-5-4-9-26-13-17/h4-5,9,13,16H,2-3,6-8,10-12,14-15H2,1H3,(H,27,31)
• InChIKey: AWVVZOUXOURAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-(3-pyridinylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.899792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.367359
• LogD (pH = 7.4): 2.4388733
• Log P: 2.439887
• 摩尔折射率: 143.3717 cm^3
• 极化性: 49.057587 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.23
• LOG S: -6.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6