N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 364936
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(NC(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)n(ncc1)CC1CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Nc1ccnn1CC1CC1)OC
• InChI: InChI=1S/C20H26N4O3/c1-26-16-5-6-18(27-2)17(11-16)15-8-10-23(13-15)20(25)22-19-7-9-21-24(19)12-14-3-4-14/h5-7,9,11,14-15H,3-4,8,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: CCMSTXHSDQVZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.236903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2116568
• LogD (pH = 7.4): 2.2117214
• Log P: 2.2117229
• 摩尔折射率: 114.5238 cm^3
• 极化性: 39.151802 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6