1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-methylurea

• ChemBase编号: 788805
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1c(n[nH]c1NC(=O)N(Cc1n[nH]c(c1)C1CC1)C)c1occc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C15H17N7O2/c1-22(8-10-7-11(19-18-10)9-4-5-9)15(23)17-14-16-13(20-21-14)12-3-2-6-24-12/h2-3,6-7,9H,4-5,8H2,1H3,(H,18,19)(H2,16,17,20,21,23)
• InChIKey: SCIGYYKRFKVMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-methylurea
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 6.8500304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0008564
• LogD (pH = 7.4): 1.4029311
• Log P: 2.0194092
• 摩尔折射率: 99.6488 cm^3
• 极化性: 32.459236 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5