1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 519751
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n[nH]c3c2CCCCC3)ccn1
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2Cn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H25N7/c1-2-5-15-16(6-3-1)22-23-18(15)13-25-10-8-21-19(25)17-11-14-12-20-7-4-9-26(14)24-17/h8,10-11,20H,1-7,9,12-13H2,(H,22,23)
• InChIKey: WJKSMPYXQQKWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.108057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0243115
• LogD (pH = 7.4): 0.60559976
• Log P: 2.0547628
• 摩尔折射率: 123.4569 cm^3
• 极化性: 38.78944 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.53
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3