5-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 725671
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H29N5OS/c1-22-7-4-16-15(12-22)17(21-20-16)18(24)19-13-2-8-23(9-3-13)14-5-10-25-11-6-14/h13-14H,2-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: KRAYKTZTYJKKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.251498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.678798
• LogD (pH = 7.4): -1.8210727
• Log P: -0.3389291
• 摩尔折射率: 105.0929 cm^3
• 极化性: 39.610054 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.73
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3