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

• ChemBase编号: 329344
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C24H26N6O/c1-15-12-18(14-25-24(31)19-10-6-7-11-30-23(19)27-28-29-30)22-20(13-15)16(2)21(26-22)17-8-4-3-5-9-17/h3-5,8-9,12-13,19,26H,6-7,10-11,14H2,1-2H3,(H,25,31)
• InChIKey: JYMHGPRLPVTGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-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-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-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: 15.33896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1606336
• LogD (pH = 7.4): 4.1606336
• Log P: 4.1606336
• 摩尔折射率: 133.8784 cm^3
• 极化性: 47.964817 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: 3.04
• LOG S: -4.82
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4