N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 738915
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(ncc(c1)C(=O)N[C@@H]1C[C@H](N(C1)C)CO)c1c(OC)cccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H22N4O3/c1-20-10-13(7-14(20)11-22)19-17(23)12-8-18-21(9-12)15-5-3-4-6-16(15)24-2/h3-6,8-9,13-14,22H,7,10-11H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: YZWDSWLHJXXCHJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9099566
• LogD (pH = 7.4): -0.19303791
• Log P: 0.31222087
• 摩尔折射率: 91.4062 cm^3
• 极化性: 35.238773 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5