3-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 447875
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(cc(c2c1cccc2)CNCCCc1c([nH]nc1C)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N5O/c1-14-17(15(2)24-23-14)7-5-10-22-12-16-13-25(11-9-20(21)26)19-8-4-3-6-18(16)19/h3-4,6,8,13,22H,5,7,9-12H2,1-2H3,(H2,21,26)(H,23,24)
• InChIKey: JLSARSTXFADISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.181568
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.369393
• LogD (pH = 7.4): -0.6974602
• Log P: 1.8549047
• 摩尔折射率: 105.2926 cm^3
• 极化性: 41.016857 Å^3
• 极化表面积: 88.73 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: 3
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 9