2-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 670935
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(c(c2c1cccc2)CN(CCCn1nc(cc1C)C)C)C)CC(=O)N
• Canonical SMILES: CN(Cc1c(C)n(c2c1cccc2)CC(=O)N)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O/c1-15-12-16(2)26(23-15)11-7-10-24(4)13-19-17(3)25(14-21(22)27)20-9-6-5-8-18(19)20/h5-6,8-9,12H,7,10-11,13-14H2,1-4H3,(H2,22,27)
• InChIKey: KIBPAUKNUMIWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-(3-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.36213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6858311
• LogD (pH = 7.4): -0.48811916
• Log P: 1.7281548
• 摩尔折射率: 121.2394 cm^3
• 极化性: 42.77794 Å^3
• 极化表面积: 69.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 69.08 Å^2
• 可自由旋转的化学键: 8