N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 665873
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(n(nc1C)CCCNC(=O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N5O/c1-12-20-13(2)22(21-12)9-5-8-18-17(23)10-14-11-19-16-7-4-3-6-15(14)16/h3-4,6-7,11,19H,5,8-10H2,1-2H3,(H,18,23)
• InChIKey: CMLHAMKMHYBSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4853115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4689356
• LogD (pH = 7.4): 1.4698764
• Log P: 1.4698884
• 摩尔折射率: 101.268 cm^3
• 极化性: 34.988094 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6