1-{[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 633790
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H30N6O/c1-17-24-20-9-4-5-10-22(20)29(17)16-18-15-21(26-25-18)23(30)28-12-6-11-27(13-14-28)19-7-2-3-8-19/h4-5,9-10,15,19H,2-3,6-8,11-14,16H2,1H3,(H,25,26)
• InChIKey: JVMAUAYCUWBJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-{[5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2H-pyrazol-3-yl]methyl}-2-methyl-1,3-benzodiazole
• 别名: 1-({3-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.565585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1555876
• LogD (pH = 7.4): 1.1849694
• Log P: 2.2089255
• 摩尔折射率: 118.3119 cm^3
• 极化性: 45.89705 Å^3
• 极化表面积: 70.05 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.45
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4