1-[(5-methylthiophen-2-yl)methyl]-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 609392
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(ncc(c1)NC(=O)N(Cc1sc(cc1)C)Cc1ccncc1)C(C)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)Nc1cnn(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H23N5OS/c1-14(2)24-12-17(10-21-24)22-19(25)23(11-16-6-8-20-9-7-16)13-18-5-4-15(3)26-18/h4-10,12,14H,11,13H2,1-3H3,(H,22,25)
• InChIKey: GUPFDUHAHCICDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(1-isopropylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(1-isopropyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.270534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.206415
• LogD (pH = 7.4): 3.3143466
• Log P: 3.316022
• 摩尔折射率: 116.4764 cm^3
• 极化性: 39.14497 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: 2.34
• LOG S: -2.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6