1-cyclopentyl-4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-1,4-diazepane

• ChemBase编号: 517745
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-22-8-11-27(20)15-17-14-19(24-23-17)21(28)26-10-5-9-25(12-13-26)18-6-3-4-7-18/h8,11,14,16,18H,3-7,9-10,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: OFUJUJNGMJQZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,4-diazepane
• 别名: 1-cyclopentyl-4-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.589066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6255689
• LogD (pH = 7.4): 0.9004364
• Log P: 2.0500646
• 摩尔折射率: 111.5576 cm^3
• 极化性: 42.08183 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.99
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4