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

• ChemBase编号: 689865
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H23N5O/c1-10-6-7-11(2)16-15(10)12(3)17(21-16)18(24)19-8-9-23-14(5)20-13(4)22-23/h6-7,21H,8-9H2,1-5H3,(H,19,24)
• InChIKey: UJFDVOXCQNBZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3,4,7-trimethyl-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): 2.694466
• LogD (pH = 7.4): 2.6953816
• Log P: 2.6953933
• 摩尔折射率: 107.3523 cm^3
• 极化性: 36.38796 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: 2.92
• LOG S: -4.07
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4