N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 746515
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(n2c(ccn2)ccc1)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C17H18N4OS/c1-11(17-20-13-6-2-3-8-15(13)23-17)19-16(22)14-7-4-5-12-9-10-18-21(12)14/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,19,22)
• InChIKey: SPBNBGCEBZNZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.515479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.980897
• LogD (pH = 7.4): 2.9813015
• Log P: 2.9813066
• 摩尔折射率: 100.4689 cm^3
• 极化性: 34.320892 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.47
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3