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

• ChemBase编号: 674619
• 分子式: C14H23ClN4O2
• 平均质量: 314.81102
• 单一同位素质量: 314.15095368
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)c(cn(n1)C)Cl
• Canonical SMILES: COCCN(C(=O)c1nn(cc1Cl)C)C1CCN(CC1)C
• InChI: InChI=1S/C14H23ClN4O2/c1-17-6-4-11(5-7-17)19(8-9-21-3)14(20)13-12(15)10-18(2)16-13/h10-11H,4-9H2,1-3H3
• InChIKey: WMTTXPLDPYFBJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0767508
• LogD (pH = 7.4): -0.30699143
• Log P: 0.6688239
• 摩尔折射率: 94.7606 cm^3
• 极化性: 31.775942 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.01
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5