5-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 690697
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sc(nc1C)C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C19H27N5O3S/c1-12-16(28-13(2)21-12)10-17(25)24-8-6-15-14(11-24)18(22-23(15)3)19(26)20-7-5-9-27-4/h5-11H2,1-4H3,(H,20,26)
• InChIKey: JKGLXPINBIWDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3481379
• LogD (pH = 7.4): -0.34628084
• Log P: -0.34625703
• 摩尔折射率: 119.3314 cm^3
• 极化性: 40.465637 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: 1.44
• LOG S: -4.86
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6