5-methoxy-1,2-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-indole-3-carboxamide

• ChemBase编号: 768678
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NC(CCn1cccn1)C)c(n2C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(8-11-23-10-5-9-20-23)21-19(24)18-14(2)22(3)17-7-6-15(25-4)12-16(17)18/h5-7,9-10,12-13H,8,11H2,1-4H3,(H,21,24)
• InChIKey: PTCMKTAZECBYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1,2-dimethyl-N-[4-(pyrazol-1-yl)butan-2-yl]indole-3-carboxamide
• 别名: 5-methoxy-1,2-dimethyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1178696
• LogD (pH = 7.4): 2.1180043
• Log P: 2.118006
• 摩尔折射率: 109.9058 cm^3
• 极化性: 38.178215 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6