N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 461706
• 分子式: C16H13ClFN5O
• 平均质量: 345.7587232
• 单一同位素质量: 345.07926596
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1c(F)cccc1Cl)C1CC1)c2
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H13ClFN5O/c17-13-2-1-3-14(18)12(13)9-22(11-4-5-11)16(24)10-6-7-23-15(8-10)19-20-21-23/h1-3,6-8,11H,4-5,9H2
• InChIKey: DKFHVOYTZNMOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyltetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0377092
• LogD (pH = 7.4): 3.0377092
• Log P: 3.0377092
• 摩尔折射率: 99.8676 cm^3
• 极化性: 32.262077 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4