1-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 739869
• 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)CC)C(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-21-16(10-15(19-21)13(2)3)17(22)18-11-14-6-7-20(12-14)8-9-23-4/h10,13-14H,5-9,11-12H2,1-4H3,(H,18,22)
• InChIKey: AOVWCPXPBPSHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0016258
• LogD (pH = 7.4): -0.37836173
• Log P: 1.164543
• 摩尔折射率: 103.9683 cm^3
• 极化性: 35.252598 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8