5-methyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 746693
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-14-5-6-17-16(12-14)18(22-21-17)19(25)24-10-8-23(9-11-24)13-15-4-2-3-7-20-15/h2-4,7,14H,5-6,8-13H2,1H3,(H,21,22)
• InChIKey: NQMMUKHQXQBZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 极化性: 36.997543 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.253299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2528832
• LogD (pH = 7.4): 1.5387485
• Log P: 1.5440048
• 摩尔折射率: 98.0853 cm^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.42