5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 593201
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H25N5OS/c1-22-8-6-16-15(12-22)17(21-20-16)18(24)19-13-4-2-7-23(10-13)11-14-5-3-9-25-14/h3,5,9,13H,2,4,6-8,10-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: IUMGWSJBSBWWIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.011115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3399923
• LogD (pH = 7.4): 0.8308418
• Log P: 1.2590959
• 摩尔折射率: 101.9215 cm^3
• 极化性: 38.163746 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.2
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4