N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 415298
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc2[nH]c3c(c2cc1)CCCC3)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc2c(c1)[nH]c1c2CCCC1)(C)C
• InChI: InChI=1S/C18H21N5OS/c1-18(2,16-22-23-17(19)25-16)21-15(24)10-7-8-12-11-5-3-4-6-13(11)20-14(12)9-10/h7-9,20H,3-6H2,1-2H3,(H2,19,23)(H,21,24)
• InChIKey: MYWNJSHYPZDXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.036812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7922096
• LogD (pH = 7.4): 2.7922118
• Log P: 2.7922118
• 摩尔折射率: 101.285 cm^3
• 极化性: 38.00979 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3