3,4,7-trimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-indole-2-carboxamide

• ChemBase编号: 667846
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-10-6-7-11(2)17-16(10)14(5)18(21-17)19(24)20-12(3)8-15-9-13(4)22-23-15/h6-7,9,12,21H,8H2,1-5H3,(H,20,24)(H,22,23)
• InChIKey: ZULCMMOXHUVDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.149627
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1618273
• LogD (pH = 7.4): 3.1631358
• Log P: 3.1631527
• 摩尔折射率: 98.1739 cm^3
• 极化性: 37.35987 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.15
• LOG S: -4.25
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4