3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 620977
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(NC(=O)N(CC2CN(c3ccccc3)CC2)C)n(ncc1)CC1CC1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C20H27N5O/c1-23(13-17-10-12-24(14-17)18-5-3-2-4-6-18)20(26)22-19-9-11-21-25(19)15-16-7-8-16/h2-6,9,11,16-17H,7-8,10,12-15H2,1H3,(H,22,26)
• InChIKey: YYFRSXSMJOTNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]urea
• 别名: N'-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.252591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4464407
• LogD (pH = 7.4): 2.5957277
• Log P: 2.5980062
• 摩尔折射率: 115.5576 cm^3
• 极化性: 38.9247 Å^3
• 极化表面积: 53.4 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: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.75
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6