3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(3-methylpyridin-4-yl)methyl]urea

• ChemBase编号: 745792
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C16H21N5O/c1-11-9-17-7-6-13(11)10-20(2)16(22)18-15-8-14(12-4-5-12)19-21(15)3/h6-9,12H,4-5,10H2,1-3H3,(H,18,22)
• InChIKey: VREYMQKUBIUUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(3-methylpyridin-4-yl)methyl]urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-methyl-1-[(3-methylpyridin-4-yl)methyl]urea
• 别名: N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.238163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4974099
• LogD (pH = 7.4): 1.7679418
• Log P: 1.7733023
• 摩尔折射率: 97.0354 cm^3
• 极化性: 31.93644 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4