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

• ChemBase编号: 731412
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H28N4O2/c1-20(12-16-14-5-3-4-6-15(14)18-19-16)17(22)13-7-8-21(11-13)9-10-23-2/h13H,3-12H2,1-2H3,(H,18,19)
• InChIKey: SPSUTFDIRPKQNO-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.357314
• LogD (pH = 7.4): -0.8177266
• Log P: 0.89452976
• 摩尔折射率: 91.5656 cm^3
• 极化性: 34.736874 Å^3
• 极化表面积: 61.46 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: 0.91
• LOG S: -2.32
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6