3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 767864
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1[nH]c2c(c1CNC(=O)Nc1ccc(Cc3nnc([nH]3)C)cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N7O/c1-11-20-17(25-22-11)9-12-5-7-13(8-6-12)21-18(26)19-10-16-14-3-2-4-15(14)23-24-16/h5-8H,2-4,9-10H2,1H3,(H,23,24)(H2,19,21,26)(H,20,22,25)
• InChIKey: YKDWZQYLMWGURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.241655
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.9815398
• LogD (pH = 7.4): 0.9844492
• Log P: 0.9845425
• 摩尔折射率: 101.9592 cm^3
• 极化性: 36.45862 Å^3
• 极化表面积: 111.38 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: 4
• 质子供体: 4
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 5