4-methyl-2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 492413
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N6/c1-15-5-2-7-19-20(15)24-21(23-19)16-6-3-9-26(13-16)14-17-11-18-12-22-8-4-10-27(18)25-17/h2,5,7,11,16,22H,3-4,6,8-10,12-14H2,1H3,(H,23,24)
• InChIKey: YXDWARXMDVGMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.759979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.283816
• LogD (pH = 7.4): 0.379944
• Log P: 2.1391132
• 摩尔折射率: 119.0384 cm^3
• 极化性: 42.681316 Å^3
• 极化表面积: 61.77 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: 1.58
• LOG S: -2.2
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3