3-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 500774
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cn(c2c1cccc2)CCC(=O)N)C(C)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)27(14-20-16(3)24-25(5)17(20)4)13-18-12-26(11-10-22(23)28)21-9-7-6-8-19(18)21/h6-9,12,15H,10-11,13-14H2,1-5H3,(H2,23,28)
• InChIKey: OLSYTTVAFSQKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-[3-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.309805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7514024
• LogD (pH = 7.4): 0.88212454
• Log P: 2.4017818
• 摩尔折射率: 125.6147 cm^3
• 极化性: 44.70078 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: 2.49
• LOG S: -4.11
• 极化表面积: 69.08 Å^2
• 可自由旋转的化学键: 8