N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 579349
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C20H26N6O/c1-4-17-13(3)16-10-12(2)9-14(18(16)22-17)11-21-20(27)15-7-5-6-8-26-19(15)23-24-25-26/h9-10,15,22H,4-8,11H2,1-3H3,(H,21,27)
• InChIKey: MQJZSVONIUZGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3154907
• LogD (pH = 7.4): 3.3154907
• Log P: 3.3154907
• 摩尔折射率: 118.5384 cm^3
• 极化性: 40.601364 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4