3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 579638
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(nc1C)C)CC(C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H27N5O/c1-13(12-26-15(3)23-14(2)25-26)21(27)22-11-16-8-9-20-18(10-16)17-6-4-5-7-19(17)24-20/h8-10,13,24H,4-7,11-12H2,1-3H3,(H,22,27)
• InChIKey: DFPPQWWVNCGHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.524326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0319023
• LogD (pH = 7.4): 3.0328286
• Log P: 3.0328403
• 摩尔折射率: 118.4908 cm^3
• 极化性: 41.468117 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5