N-(2-methoxyethyl)-1-methyl-N-(1-methylpiperidin-4-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 666189
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H30N4O2/c1-13(2)15-12-16(20(4)18-15)17(22)21(10-11-23-5)14-6-8-19(3)9-7-14/h12-14H,6-11H2,1-5H3
• InChIKey: SCMUFFZSJXALGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-(1-methylpiperidin-4-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-(2-methoxyethyl)-2-methyl-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-(2-methoxyethyl)-1-methyl-N-(1-methyl-4-piperidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.863365
• LogD (pH = 7.4): -0.10489059
• Log P: 0.97382236
• 摩尔折射率: 103.9982 cm^3
• 极化性: 35.25264 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6