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

• ChemBase编号: 332700
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(cc([nH]1)CN1CC(CN(Cc2cocc2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)Cc1cocc1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H24N4O2/c22-16-10-20(8-13-3-6-23-12-13)4-5-21(11-16)9-15-7-17(19-18-15)14-1-2-14/h3,6-7,12,14,16,22H,1-2,4-5,8-11H2,(H,18,19)
• InChIKey: KAIDTADMSUNMCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3205397
• LogD (pH = 7.4): 0.4464475
• Log P: 1.1314974
• 摩尔折射率: 89.2949 cm^3
• 极化性: 34.144188 Å^3
• 极化表面积: 68.53 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: 2
• Log P: 0.72
• LOG S: -1.11
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 5