1-methyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 538159
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NCCc1nncn1C(C)C
• InChI: InChI=1S/C17H21N5O/c1-12(2)22-11-19-20-16(22)8-9-18-17(23)15-10-13-6-4-5-7-14(13)21(15)3/h4-7,10-12H,8-9H2,1-3H3,(H,18,23)
• InChIKey: LBYBQBQMODAFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylindole-2-carboxamide
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.910166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2426375
• LogD (pH = 7.4): 1.2427891
• Log P: 1.242791
• 摩尔折射率: 91.7679 cm^3
• 极化性: 34.78502 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.17
• LOG S: -2.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5