N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 729026
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12C(C(=O)N(C3Cc4c(C3)cccc4)CCC)CCCCn1nnn2
• Canonical SMILES: CCCN(C(=O)C1CCCCn2c1nnn2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c1-2-10-23(16-12-14-7-3-4-8-15(14)13-16)19(25)17-9-5-6-11-24-18(17)20-21-22-24/h3-4,7-8,16-17H,2,5-6,9-13H2,1H3
• InChIKey: PHZLYMYPKPFIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9591253
• LogD (pH = 7.4): 2.9591253
• Log P: 2.9591253
• 摩尔折射率: 109.5999 cm^3
• 极化性: 36.754707 Å^3
• 极化表面积: 63.91 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: 2.12
• LOG S: -3.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4