N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 697470
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18(16-6-7-17-20-21-22-24(17)13-16)19-9-11-23-10-8-15(12-23)14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,19,25)
• InChIKey: GHMMXJGBSHGUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.571866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8985093
• LogD (pH = 7.4): 0.8742442
• Log P: 1.8004677
• 摩尔折射率: 108.2526 cm^3
• 极化性: 35.7351 Å^3
• 极化表面积: 75.42 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: 0.61
• LOG S: -2.17
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5