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

• ChemBase编号: 758648
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(cc(c2c1cccc2)CNC(Cc1[nH]nc(c1)C)C)CCC(=O)N
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C19H25N5O/c1-13(9-16-10-14(2)22-23-16)21-11-15-12-24(8-7-19(20)25)18-6-4-3-5-17(15)18/h3-6,10,12-13,21H,7-9,11H2,1-2H3,(H2,20,25)(H,22,23)
• InChIKey: BAHSHXRAGASVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.8969138
• LogD (pH = 7.4): -1.1174904
• Log P: 1.3186493
• 摩尔折射率: 99.9486 cm^3
• 极化性: 39.250946 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.164485
• 质子受体: 3
• 质子供体: 3

Provided by Chembridge

• Log P: 1.41
• LOG S: -2.88
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 3