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

• ChemBase编号: 349214
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H22N8O/c1-25-16(11-14(24-25)13-7-4-5-9-19-13)21-18(27)20-12-17-23-22-15-8-3-2-6-10-26(15)17/h4-5,7,9,11H,2-3,6,8,10,12H2,1H3,(H2,20,21,27)
• InChIKey: SERJDIWVKYCTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(pyridin-2-yl)-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-5-(pyridin-2-yl)pyrazol-3-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-(1-methyl-3-pyridin-2-yl-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: 13.207746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0006828
• LogD (pH = 7.4): 1.0010846
• Log P: 1.0010903
• 摩尔折射率: 113.4317 cm^3
• 极化性: 38.831154 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4