5-chloro-3-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide

• ChemBase编号: 862033
• 分子式: C20H23ClN6O2S
• 平均质量: 446.95362
• 单一同位素质量: 446.12917269
• SMILES: c1(nnn(c1)CCCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H23ClN6O2S/c1-13-15-11-14(21)3-4-16(15)23-18(13)19(28)22-5-2-6-27-12-17(24-25-27)20(29)26-7-9-30-10-8-26/h3-4,11-12,23H,2,5-10H2,1H3,(H,22,28)
• InChIKey: NGLGPNBHZARGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.443552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1374574
• LogD (pH = 7.4): 2.1374574
• Log P: 2.1374576
• 摩尔折射率: 130.9178 cm^3
• 极化性: 45.629345 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -6.89
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6