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

• ChemBase编号: 517510
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H27N7O/c1-13-11-20-25(14-7-4-5-8-14)17(13)21-18(26)19-12-16-23-22-15-9-3-2-6-10-24(15)16/h11,14H,2-10,12H2,1H3,(H2,19,21,26)
• InChIKey: PMSRFTSUEROWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-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-cyclopentyl-4-methylpyrazol-3-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-(1-cyclopentyl-4-methyl-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: 13.838202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6675252
• LogD (pH = 7.4): 1.6679544
• Log P: 1.66796
• 摩尔折射率: 112.6508 cm^3
• 极化性: 37.20297 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: -3.74
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4