5-(4-chlorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 451547
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C16H19ClN4O2/c1-10-13(11-2-4-12(17)5-3-11)20-21-14(10)15(22)19-9-16(23)6-7-18-8-16/h2-5,18,23H,6-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: JZMLMBBMVPNRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(4-chlorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(4-chlorophenyl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]-4-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.736112
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9935707
• LogD (pH = 7.4): -1.5863911
• Log P: 0.7442017
• 摩尔折射率: 89.6811 cm^3
• 极化性: 35.176315 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.36
• LOG S: -1.95
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4