N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 620110
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccn3c(c2)nnn3)CC1
• InChI: InChI=1S/C16H19N7O/c1-11-7-12(2)23(19-11)10-16(4-5-16)9-17-15(24)13-3-6-22-14(8-13)18-20-21-22/h3,6-8H,4-5,9-10H2,1-2H3,(H,17,24)
• InChIKey: AGXLAUOTJCMSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.455939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0026472
• LogD (pH = 7.4): 1.0056318
• Log P: 1.0056703
• 摩尔折射率: 112.682 cm^3
• 极化性: 32.825054 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.99
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5