3-(1H-1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 517020
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCn1ncnc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCn1ncnc1
• InChI: InChI=1S/C17H21N5O/c1-11-6-14(17-15(7-11)12(2)13(3)21-17)8-19-16(23)4-5-22-10-18-9-20-22/h6-7,9-10,21H,4-5,8H2,1-3H3,(H,19,23)
• InChIKey: IHRDHBKUWNAPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 3-(1H-1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.513619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.895712
• LogD (pH = 7.4): 1.8959519
• Log P: 1.895955
• 摩尔折射率: 102.5696 cm^3
• 极化性: 34.909676 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.34
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5