3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 715202
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1ccnn1C(c1ccccc1)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C20H25N7O/c1-15(16-8-4-2-5-9-16)27-17(11-12-22-27)23-20(28)21-14-19-25-24-18-10-6-3-7-13-26(18)19/h2,4-5,8-9,11-12,15H,3,6-7,10,13-14H2,1H3,(H2,21,23,28)
• InChIKey: NPZUJRRTGWPATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 3-[2-(1-phenylethyl)pyrazol-3-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.251103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9404453
• LogD (pH = 7.4): 1.9408787
• Log P: 1.940885
• 摩尔折射率: 120.2278 cm^3
• 极化性: 40.20946 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: 2.26
• LOG S: -3.9
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5