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

• ChemBase编号: 363332
• 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)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H26N6O/c25-18(16-12-21-22-17(16)13-5-2-1-3-6-13)20-10-14-9-15-11-19-7-4-8-24(15)23-14/h9,12-13,19H,1-8,10-11H2,(H,20,25)(H,21,22)
• InChIKey: QXXDFNUMXFTXFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.305897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6884612
• LogD (pH = 7.4): -0.059926074
• Log P: 1.0257308
• 摩尔折射率: 108.5299 cm^3
• 极化性: 36.549976 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 1.47
• LOG S: -2.95
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4