5-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 517239
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: N1(C(=O)c2c(nns2)C)C(c2c(c3c([nH]2)cccc3)CC1)C(C)(C)C
• Canonical SMILES: Cc1nnsc1C(=O)N1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4OS/c1-11-16(25-22-21-11)18(24)23-10-9-13-12-7-5-6-8-14(12)20-15(13)17(23)19(2,3)4/h5-8,17,20H,9-10H2,1-4H3
• InChIKey: SGEHIDJNGBDEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-{1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,2,3-thiadiazole
• 别名: 1-tert-butyl-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.2785225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5889812
• LogD (pH = 7.4): 3.5889814
• Log P: 3.5889814
• 摩尔折射率: 100.3021 cm^3
• 极化性: 38.814915 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2