3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 455061
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)Nc1cc(nn1C)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C20H23N5OS/c1-14-6-9-17(27-14)13-25(12-16-5-3-4-10-21-16)20(26)22-19-11-18(15-7-8-15)23-24(19)2/h3-6,9-11,15H,7-8,12-13H2,1-2H3,(H,22,26)
• InChIKey: VHDZSFPNKJUTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.195173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6066334
• LogD (pH = 7.4): 3.6243367
• Log P: 3.6245682
• 摩尔折射率: 118.0308 cm^3
• 极化性: 40.182438 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6