N-(isoquinolin-5-ylmethyl)-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 362920
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H22N4O/c1-4-10-23-14(2)18(12-21-23)19(24)22(3)13-16-7-5-6-15-11-20-9-8-17(15)16/h5-9,11-12H,4,10,13H2,1-3H3
• InChIKey: UOHFDPGQRXOWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.164665
• LogD (pH = 7.4): 2.272648
• Log P: 2.2742674
• 摩尔折射率: 107.1614 cm^3
• 极化性: 37.07694 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: 1.84
• LOG S: -3.12
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5