N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 590773
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCCc1n(cnn1)CC)CCCC2
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H23N5O/c1-2-24-12-21-23-18(24)9-10-20-19(25)13-7-8-17-15(11-13)14-5-3-4-6-16(14)22-17/h7-8,11-12,22H,2-6,9-10H2,1H3,(H,20,25)
• InChIKey: IPSDNZVXGNTIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.973854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8987247
• LogD (pH = 7.4): 1.8988847
• Log P: 1.8988867
• 摩尔折射率: 100.0886 cm^3
• 极化性: 37.654945 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.78
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5