3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 498789
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(c1c(c(NC(=O)NCc2n[nH]c(c2)COC)ccc1)C)N1CCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cccc(c1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-13-16(18(25)24-8-3-4-9-24)6-5-7-17(13)21-19(26)20-11-14-10-15(12-27-2)23-22-14/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,22,23)(H2,20,21,26)
• InChIKey: QTWMPEJVVBBMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N'-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.768132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2241663
• LogD (pH = 7.4): 1.2241862
• Log P: 1.2242049
• 摩尔折射率: 105.1708 cm^3
• 极化性: 38.38692 Å^3
• 极化表面积: 99.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.38
• 极化表面积: 99.35 Å^2