3-cyclohexyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 640328
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H26N6O/c25-18(14-11-20-23-17(14)13-7-3-1-4-8-13)19-12-16-22-21-15-9-5-2-6-10-24(15)16/h11,13H,1-10,12H2,(H,19,25)(H,20,23)
• InChIKey: KNLCQEHOLSRRLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.297923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7777166
• LogD (pH = 7.4): 1.7776664
• Log P: 1.7782176
• 摩尔折射率: 98.0595 cm^3
• 极化性: 35.932587 Å^3
• 极化表面积: 88.49 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: 2.47
• LOG S: -3.81
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4