1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 373642
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(cc([nH]1)CN1CC(CN(c2ccncc2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H23N5O/c23-16-11-21(10-14-9-17(20-19-14)13-1-2-13)7-8-22(12-16)15-3-5-18-6-4-15/h3-6,9,13,16,23H,1-2,7-8,10-12H2,(H,19,20)
• InChIKey: WPEDXPHVQZHIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.17395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6977483
• LogD (pH = 7.4): -0.086196326
• Log P: 0.9402265
• 摩尔折射率: 90.5105 cm^3
• 极化性: 34.147575 Å^3
• 极化表面积: 68.28 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: 0.65
• LOG S: -1.03
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4