methyl 4-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 789142
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C13H22N4O3/c1-16(2)8-13(19)4-5-17(9-13)7-10-6-14-15-11(10)12(18)20-3/h6,19H,4-5,7-9H2,1-3H3,(H,14,15)
• InChIKey: HJZXPVAFJXCYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.073348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.093543
• LogD (pH = 7.4): -2.3873987
• Log P: -0.80061245
• 摩尔折射率: 76.709 cm^3
• 极化性: 29.280025 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: 0.55
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6