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

• ChemBase编号: 603142
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1n2c(cc1CN1CC(Cc3nc4c([nH]3)cccc4)CCC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H28N6/c1-2-7-20-19(6-1)23-21(24-20)11-16-5-3-9-26(14-16)15-17-12-18-13-22-8-4-10-27(18)25-17/h1-2,6-7,12,16,22H,3-5,8-11,13-15H2,(H,23,24)
• InChIKey: HLGNKQIUQCYZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• 别名: 2-{[3-(1H-benzimidazol-2-ylmethyl)-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: 12.51751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9589336
• LogD (pH = 7.4): -0.123991385
• Log P: 1.7363396
• 摩尔折射率: 118.6493 cm^3
• 极化性: 42.76152 Å^3
• 极化表面积: 61.77 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: 1.29
• LOG S: -1.95
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4