N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 740404
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(C(=O)NC(c2sc(nn2)N)c2ccccc2)c2n(nc1)CCCC2
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C17H18N6OS/c18-17-22-21-16(25-17)14(11-6-2-1-3-7-11)20-15(24)12-10-19-23-9-5-4-8-13(12)23/h1-3,6-7,10,14H,4-5,8-9H2,(H2,18,22)(H,20,24)
• InChIKey: LVWPQZIHFZKLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.392541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5329406
• LogD (pH = 7.4): 1.53298
• Log P: 1.5329808
• 摩尔折射率: 109.282 cm^3
• 极化性: 35.577286 Å^3

Provided by Chembridge

• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.78