3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 586348
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-13-17(12-21-23)15-25(19-6-7-19)20(26)22-18-4-2-16(3-5-18)14-24-8-10-27-11-9-24/h2-5,12-13,19H,6-11,14-15H2,1H3,(H,22,26)
• InChIKey: YOMVEOAKQWRWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.350388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31080604
• LogD (pH = 7.4): 1.5603373
• Log P: 1.6655568
• 摩尔折射率: 117.7355 cm^3
• 极化性: 39.99691 Å^3
• 极化表面积: 62.63 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: 0.0
• LOG S: -3.2
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6