N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 439669
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1ccncc1)C)c1ccccn1
• InChI: InChI=1S/C18H19N5O2/c1-23(17(12-25-2)14-5-3-4-8-20-14)18(24)16-11-15(21-22-16)13-6-9-19-10-7-13/h3-11,17H,12H2,1-2H3,(H,21,22)
• InChIKey: IUVOLOPHIIKOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.301406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0427666
• LogD (pH = 7.4): 1.058526
• Log P: 1.06408
• 摩尔折射率: 93.8243 cm^3
• 极化性: 36.777634 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.05
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6