3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{3-[(diethylamino)methyl]phenyl}-3-methylurea

• ChemBase编号: 453376
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C)CC
• InChI: InChI=1S/C20H29N5O/c1-4-25(5-2)13-15-7-6-8-17(11-15)21-20(26)24(3)14-18-12-19(23-22-18)16-9-10-16/h6-8,11-12,16H,4-5,9-10,13-14H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: YHMSANFHMYOBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{3-[(diethylamino)methyl]phenyl}-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{3-[(diethylamino)methyl]phenyl}-3-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-{3-[(diethylamino)methyl]phenyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.250055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4895761
• LogD (pH = 7.4): 1.1023006
• Log P: 2.7132351
• 摩尔折射率: 107.5519 cm^3
• 极化性: 40.030186 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.1
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8