1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 612488
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCC2(CC2)Cn2nccc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O/c1-14-22-17(25-24-14)11-15-3-5-16(6-4-15)23-18(27)20-12-19(7-8-19)13-26-10-2-9-21-26/h2-6,9-10H,7-8,11-13H2,1H3,(H2,20,23,27)(H,22,24,25)
• InChIKey: NCMRRYWIMTVCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.241868
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8970994
• LogD (pH = 7.4): 0.9000306
• Log P: 0.9001242
• 摩尔折射率: 116.0836 cm^3
• 极化性: 38.451603 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7