3,4,7-trimethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 611746
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C17H21N5O/c1-10-5-6-11(2)15-14(10)13(4)16(19-15)17(23)18-7-8-22-9-12(3)20-21-22/h5-6,9,19H,7-8H2,1-4H3,(H,18,23)
• InChIKey: JXSVWGCMFQVOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.237662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.586659
• LogD (pH = 7.4): 2.5866647
• Log P: 2.5866647
• 摩尔折射率: 102.0616 cm^3
• 极化性: 34.633705 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.33
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4