ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate

• ChemBase编号: 398101
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(C(=O)OCC)CC1)CCCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H26N4O3/c1-2-24-17(23)21-11-9-20(10-12-21)16(22)8-7-15-13-5-3-4-6-14(13)18-19-15/h2-12H2,1H3,(H,18,19)
• InChIKey: QWASQZQSGDZRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate

理论计算性质

JChem

• Log P: 1.1405331
• 摩尔折射率: 91.053 cm^3
• 极化性: 34.46199 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1403389
• LogD (pH = 7.4): 1.1405307

Provided by Chembridge

• Log P: 2.71
• LOG S: -3.95
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1