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

• ChemBase编号: 846127
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c12c(nn(c1CCN(C2)C1CCSC1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1CCSC1)C)NC1CCCC1
• InChI: InChI=1S/C17H26N4OS/c1-20-15-6-8-21(13-7-9-23-11-13)10-14(15)16(19-20)17(22)18-12-4-2-3-5-12/h12-13H,2-11H2,1H3,(H,18,22)
• InChIKey: JSTBPIFBOMBVSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5312233
• LogD (pH = 7.4): 1.1320771
• Log P: 1.5253524
• 摩尔折射率: 106.5596 cm^3
• 极化性: 36.163273 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.34
• LOG S: -4.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3