N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 601121
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H21N5O2/c1-26-16-7-5-15(6-8-16)19(10-2-3-11-19)13-20-18(25)14-4-9-17-21-22-23-24(17)12-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,25)
• InChIKey: MLYQQIOYLKVUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.57725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9010968
• LogD (pH = 7.4): 2.9010968
• Log P: 2.901097
• 摩尔折射率: 110.2262 cm^3
• 极化性: 36.811573 Å^3
• 极化表面积: 81.41 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: 2.45
• LOG S: -3.85
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5