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

• ChemBase编号: 388858
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(n[nH]c1CCNC(=O)C1Nc2c(C1)cc(cc2)C)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)CC(N2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O/c1-12-4-5-15-14(9-12)10-16(22-15)19(26)21-8-6-17-23-18(25-24-17)13-3-2-7-20-11-13/h2-5,7,9,11,16,22H,6,8,10H2,1H3,(H,21,26)(H,23,24,25)
• InChIKey: CIYVRRNUUMYYDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.0647113
• LogD (pH = 7.4): 1.9757867
• Log P: 2.0730212
• 摩尔折射率: 111.9061 cm^3
• 极化性: 37.816975 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.985356
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 1.09
• LOG S: -3.31
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3