1-(3-chlorophenyl)-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 349129
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C19H21ClN4O2/c1-22-18(15-7-2-3-8-16(15)21-22)19(26)23-9-10-24(17(25)12-23)14-6-4-5-13(20)11-14/h4-6,11H,2-3,7-10,12H2,1H3
• InChIKey: XIXHSSIFXCDSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.287064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1540668
• LogD (pH = 7.4): 2.1541395
• Log P: 2.1541407
• 摩尔折射率: 111.0827 cm^3
• 极化性: 37.5621 Å^3
• 极化表面积: 58.44 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: 1.32
• LOG S: -3.05
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2