3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methylurea

• ChemBase编号: 662429
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H22N4O2S/c1-24(12-16-11-19(23-22-16)14-4-5-14)20(25)21-15-6-8-18(9-7-15)27-13-17-3-2-10-26-17/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: FORGIPHFJIJCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-{4-[(2-furylmethyl)thio]phenyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.325642
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2113528
• LogD (pH = 7.4): 3.2114718
• Log P: 3.211474
• 摩尔折射率: 109.4776 cm^3
• 极化性: 40.647274 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.14
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7