(2S)-N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 490743
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(NC(=O)N2[C@H](COC)CCC2)n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-13-10-20-23(11-14-5-7-15(19)8-6-14)17(13)21-18(24)22-9-3-4-16(22)12-25-2/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H,21,24)/t16-/m0/s1
• InChIKey: RDORMDWLZJYBFG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.729931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1023915
• LogD (pH = 7.4): 3.1024413
• Log P: 3.102442
• 摩尔折射率: 110.2611 cm^3
• 极化性: 37.337048 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5