N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 709337
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCCSc1n(ccn1)C)cccc3
• Canonical SMILES: Cn1ccnc1SCCNC(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4OS/c1-23-11-9-21-19(23)25-12-10-20-18(24)15-7-4-6-14-13-5-2-3-8-16(13)22-17(14)15/h2-3,5,8-9,11,15,22H,4,6-7,10,12H2,1H3,(H,20,24)
• InChIKey: CTHMAXNGMREKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.308215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8658092
• LogD (pH = 7.4): 3.0405633
• Log P: 3.0434496
• 摩尔折射率: 101.8389 cm^3
• 极化性: 40.06199 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5