1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 339903
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H35N5O/c1-3-26-19-9-8-17(24-11-5-4-6-12-24)16-18(19)20(22-26)21(27)25-13-7-10-23(2)14-15-25/h17H,3-16H2,1-2H3
• InChIKey: LEMGAEYHXKHYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-(1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.423546
• LogD (pH = 7.4): -0.009515594
• Log P: 1.7375779
• 摩尔折射率: 122.1773 cm^3
• 极化性: 41.91338 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.27
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2