1-[(3R)-pyrrolidin-3-yl]-3-{1-[(2,3,4-trimethoxyphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 342950
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(n(ncc1)Cc1c(c(c(cc1)OC)OC)OC)NC(=O)N[C@@H]1CCNC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)Cn1nccc1NC(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C18H25N5O4/c1-25-14-5-4-12(16(26-2)17(14)27-3)11-23-15(7-9-20-23)22-18(24)21-13-6-8-19-10-13/h4-5,7,9,13,19H,6,8,10-11H2,1-3H3,(H2,21,22,24)/t13-/m1/s1
• InChIKey: GSYVWQGRKIOBJK-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-pyrrolidin-3-yl]-3-{1-[(2,3,4-trimethoxyphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[(3R)-pyrrolidin-3-yl]-3-{2-[(2,3,4-trimethoxyphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[(3R)-pyrrolidin-3-yl]-N'-[1-(2,3,4-trimethoxybenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.285932
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.779377
• LogD (pH = 7.4): -2.3570344
• Log P: 0.45349556
• 摩尔折射率: 111.9443 cm^3
• 极化性: 38.4379 Å^3
• 极化表面积: 98.67 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: 6
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.45
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 7