3-(1H-indazol-7-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 500357
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C21H25N5O/c1-25(21(27)23-19-10-6-9-16-13-22-24-20(16)19)14-17-7-2-3-8-18(17)15-26-11-4-5-12-26/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,24)(H,23,27)
• InChIKey: FYAPWIVIMYFWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indazol-7-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(1H-indazol-7-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• 别名: N'-1H-indazol-7-yl-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.50042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49735087
• LogD (pH = 7.4): 1.0803778
• Log P: 2.555499
• 摩尔折射率: 110.1025 cm^3
• 极化性: 42.113552 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.96
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5