3-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 714786
• 分子式: C18H20ClN7O
• 平均质量: 385.8507
• 单一同位素质量: 385.14178598
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccccc1Cl)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H20ClN7O/c1-12-9-21-26(11-13-5-2-3-6-14(13)19)17(12)22-18(27)20-10-16-24-23-15-7-4-8-25(15)16/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H2,20,22,27)
• InChIKey: UDKTZQUYYZKXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 3-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.82691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7522142
• LogD (pH = 7.4): 1.7526331
• Log P: 1.7526386
• 摩尔折射率: 116.453 cm^3
• 极化性: 38.371838 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 1.84
• LOG S: -3.58
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5