5-(3-methoxyphenoxymethyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 835321
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC[C@H]1NCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-5-2-6-15(9-14)24-11-13-8-16(21-20-13)17(22)19-10-12-4-3-7-18-12/h2,5-6,8-9,12,18H,3-4,7,10-11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: VKYFXIJOSSXUPE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.694689
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0673137
• LogD (pH = 7.4): -1.7210842
• Log P: 0.080011554
• 摩尔折射率: 90.7006 cm^3
• 极化性: 34.63058 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.78
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7