2-[2-methyl-3-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 530915
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(c(c(c2c1cccc2)CNCCCn1ncnc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCn1cncn1
• InChI: InChI=1S/C17H22N6O/c1-13-15(9-19-7-4-8-22-12-20-11-21-22)14-5-2-3-6-16(14)23(13)10-17(18)24/h2-3,5-6,11-12,19H,4,7-10H2,1H3,(H2,18,24)
• InChIKey: KFFAVNIISQKYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[3-(1,2,4-triazol-1-yl)propyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.32305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8900945
• LogD (pH = 7.4): -2.1661043
• Log P: 0.32765576
• 摩尔折射率: 105.3776 cm^3
• 极化性: 36.511547 Å^3
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.56
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 8