1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 417442
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(cs1)OCCO3)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1scc2c1OCCO2)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C24H25N5O4S/c30-23(26-11-16-3-1-2-7-25-16)20-17-13-28(8-6-18(17)29(27-20)12-15-4-5-15)24(31)22-21-19(14-34-22)32-9-10-33-21/h1-3,7,14-15H,4-6,8-13H2,(H,26,30)
• InChIKey: LPNYMONMXUCBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3918207
• LogD (pH = 7.4): 1.4095587
• Log P: 1.40979
• 摩尔折射率: 137.0692 cm^3
• 极化性: 47.360653 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -6.31
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6