2-[2-methyl-3-({[1-(1H-pyrazol-1-yl)propan-2-yl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 859327
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(c(c2c1cccc2)CNC(Cn1nccc1)C)C)CC(=O)N
• Canonical SMILES: CC(Cn1cccn1)NCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C18H23N5O/c1-13(11-22-9-5-8-21-22)20-10-16-14(2)23(12-18(19)24)17-7-4-3-6-15(16)17/h3-9,13,20H,10-12H2,1-2H3,(H2,19,24)
• InChIKey: FAGMLVFZCVDNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[1-(1H-pyrazol-1-yl)propan-2-yl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[1-(pyrazol-1-yl)propan-2-yl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.304472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7737167
• LogD (pH = 7.4): -0.55336106
• Log P: 1.3707907
• 摩尔折射率: 105.7569 cm^3
• 极化性: 37.405865 Å^3
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.04
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7