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

• ChemBase编号: 380831
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1n(C)ncc1c1ccccc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N7O/c1-25-18(15(12-21-25)14-8-4-2-5-9-14)22-19(27)20-13-17-24-23-16-10-6-3-7-11-26(16)17/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H2,20,22,27)
• InChIKey: FOSSKGVITLMSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-4-phenyl-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-methyl-4-phenylpyrazol-3-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-(1-methyl-4-phenyl-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: 13.147966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4466485
• LogD (pH = 7.4): 1.4470562
• Log P: 1.4470621
• 摩尔折射率: 116.3326 cm^3
• 极化性: 39.7118 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 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: -3.79
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4