N-(isoquinolin-5-ylmethyl)-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 615300
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c2c(cncc2)ccc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H24N4O/c1-14-18(15(2)24(4)22-14)8-9-20(25)23(3)13-17-7-5-6-16-12-21-11-10-19(16)17/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: PLFMWEUKUWZWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.838938
• LogD (pH = 7.4): 1.9493902
• Log P: 1.9510413
• 摩尔折射率: 111.1327 cm^3
• 极化性: 39.05432 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5