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

• ChemBase编号: 447288
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-6-7-16-15(10-13)11-17(23(16)3)19(25)21-14(2)18-22-20-12-24(18)8-5-9-26-4/h6-7,10-12,14H,5,8-9H2,1-4H3,(H,21,25)
• InChIKey: BVSFMVYFKUMQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.856179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3274537
• LogD (pH = 7.4): 1.3275638
• Log P: 1.3275652
• 摩尔折射率: 103.3451 cm^3
• 极化性: 39.07983 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.78
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7