1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 579180
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H26N4O3/c1-20(11-15-13-5-3-4-6-14(13)18-19-15)17(23)12-9-16(22)21(10-12)7-8-24-2/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: MRIXLAZELZNWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05748243
• LogD (pH = 7.4): -0.057371795
• Log P: -0.05737038
• 摩尔折射率: 91.1911 cm^3
• 极化性: 34.46061 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.34
• LOG S: -1.88
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5