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

• ChemBase编号: 836993
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(cc(c2c1cccc2)CNC(c1n(cnn1)C)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1nncn1C)C
• InChI: InChI=1S/C17H22N6O/c1-12(17-21-20-11-22(17)2)19-9-13-10-23(8-7-16(18)24)15-6-4-3-5-14(13)15/h3-6,10-12,19H,7-9H2,1-2H3,(H2,18,24)
• InChIKey: ZYEJJDYEKNNVAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 94.3966 cm^3
• 极化性: 36.59861 Å^3
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.363346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6024143
• LogD (pH = 7.4): -0.022029815
• Log P: 0.27324432

Provided by Chembridge

• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.0