N,N-dimethyl-4-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indol-5-yl)benzamide

• ChemBase编号: 533446
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: n1c(cnn1C)NC(=O)Cn1c2c(cc1)cc(c1ccc(C(=O)N(C)C)cc1)cc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)c1ccc(cc1)C(=O)N(C)C)Nc1cnn(n1)C
• InChI: InChI=1S/C22H22N6O2/c1-26(2)22(30)16-6-4-15(5-7-16)17-8-9-19-18(12-17)10-11-28(19)14-21(29)24-20-13-23-27(3)25-20/h4-13H,14H2,1-3H3,(H,24,25,29)
• InChIKey: RZHAXODHEHRWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indol-5-yl)benzamide
• IUPAC传统名: N,N-dimethyl-4-(1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}indol-5-yl)benzamide
• 别名: N,N-dimethyl-4-(1-{2-[(2-methyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-indol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.846806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4998024
• LogD (pH = 7.4): 2.499657
• Log P: 2.4998043
• 摩尔折射率: 128.5566 cm^3
• 极化性: 45.150627 Å^3
• 极化表面积: 85.05 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: 1
• Log P: 1.95
• LOG S: -3.8
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5