1-[4-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]butan-2-ol

• ChemBase编号: 774925
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n(ccn1)C(C)C)CN1CC=C(c2cn(nc2)CC(O)CC)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1nccn1C(C)C)O
• InChI: InChI=1S/C19H29N5O/c1-4-18(25)13-23-12-17(11-21-23)16-5-8-22(9-6-16)14-19-20-7-10-24(19)15(2)3/h5,7,10-12,15,18,25H,4,6,8-9,13-14H2,1-3H3
• InChIKey: NDMIHLHHCOOLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]butan-2-ol
• IUPAC传统名: 1-(4-{1-[(1-isopropylimidazol-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)butan-2-ol
• 别名: 1-(4-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.739234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4979483
• LogD (pH = 7.4): 1.6108518
• Log P: 1.7035041
• 摩尔折射率: 112.5667 cm^3
• 极化性: 38.56928 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.91
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 7