3-[3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 767122
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(cc(c2c1cccc2)CNC(c1n(ncc1)C)COC)CCC(=O)N
• Canonical SMILES: COCC(c1ccnn1C)NCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C19H25N5O2/c1-23-18(7-9-22-23)16(13-26-2)21-11-14-12-24(10-8-19(20)25)17-6-4-3-5-15(14)17/h3-7,9,12,16,21H,8,10-11,13H2,1-2H3,(H2,20,25)
• InChIKey: NINNKFBPCUTFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.461485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3881965
• LogD (pH = 7.4): 0.3179762
• Log P: 0.847212
• 摩尔折射率: 112.0026 cm^3
• 极化性: 40.005 Å^3
• 极化表面积: 87.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.15
• 极化表面积: 87.1 Å^2
• 可自由旋转的化学键: 9