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

• ChemBase编号: 682250
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H25N5O/c1-21-12-9-19-17(21)13-7-10-23(11-8-13)18(24)16-14-5-3-4-6-15(14)22(2)20-16/h9,12-13H,3-8,10-11H2,1-2H3
• InChIKey: CECPXJCSHQLZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-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): 1.1033764
• LogD (pH = 7.4): 1.7666359
• Log P: 1.7992694
• 摩尔折射率: 105.0633 cm^3
• 极化性: 34.881607 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.91
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2