N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 649630
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: [nH]1c2c(c3c1cc(C(=O)NCc1nnn[nH]1)cc3)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c1c2CCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C15H16N6O/c22-15(16-8-14-18-20-21-19-14)9-5-6-11-10-3-1-2-4-12(10)17-13(11)7-9/h5-7,17H,1-4,8H2,(H,16,22)(H,18,19,20,21)
• InChIKey: VOPZXEQQFUADRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-(1H-tetrazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 4.113059
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21471305
• LogD (pH = 7.4): -0.18678747
• Log P: 1.4161015
• 摩尔折射率: 84.8335 cm^3
• 极化性: 31.346506 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.62
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3