1-ethyl-N-methyl-3-(propan-2-yl)-N-(quinolin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 347832
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cnc2c(c1)cccc2)C)C(C)C
• InChI: InChI=1S/C20H24N4O/c1-5-24-19(11-18(22-24)14(2)3)20(25)23(4)13-15-10-16-8-6-7-9-17(16)21-12-15/h6-12,14H,5,13H2,1-4H3
• InChIKey: AQOPDFJNZPXICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(propan-2-yl)-N-(quinolin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-(quinolin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-(3-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2135458
• LogD (pH = 7.4): 3.2326775
• Log P: 3.2329276
• 摩尔折射率: 110.7861 cm^3
• 极化性: 38.92634 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: 1.7
• LOG S: -3.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5