1-methyl-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 465632
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)25-12-10-21-19(25)15-7-6-11-24(13-15)20(26)18-16-8-4-5-9-17(16)23(3)22-18/h10,12,14-15H,4-9,11,13H2,1-3H3
• InChIKey: RVVNWNQRZSZNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0734773
• LogD (pH = 7.4): 2.7011495
• Log P: 2.72856
• 摩尔折射率: 114.0767 cm^3
• 极化性: 38.55687 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.6
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3