N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

• ChemBase编号: 601218
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCCCn1nc(nc1C)C)c(n2C)C
• InChI: InChI=1S/C18H23N5O2/c1-11-17(15-10-14(24)6-7-16(15)22(11)4)18(25)19-8-5-9-23-13(3)20-12(2)21-23/h6-7,10,24H,5,8-9H2,1-4H3,(H,19,25)
• InChIKey: POZKVOMZUAXIGV-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]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-hydroxy-1,2-dimethylindole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5050678
• LogD (pH = 7.4): 1.502626
• Log P: 1.5060619
• 摩尔折射率: 109.2439 cm^3
• 极化性: 37.06496 Å^3
• 极化表面积: 84.97 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: 0.86
• LOG S: -1.84
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5