5-methoxy-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 488392
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cc2c(n1C)ccc(c2)OC)C
• InChI: InChI=1S/C18H23N5O3/c1-12(17-21-19-11-23(17)7-8-25-3)20-18(24)16-10-13-9-14(26-4)5-6-15(13)22(16)2/h5-6,9-12H,7-8H2,1-4H3,(H,20,24)
• InChIKey: MPXUAZWERGUTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-methylindole-2-carboxamide
• 别名: 5-methoxy-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.883204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59640515
• LogD (pH = 7.4): 0.5965114
• Log P: 0.5965128
• 摩尔折射率: 99.9017 cm^3
• 极化性: 38.002003 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7