1-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-indole

• ChemBase编号: 706492
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H23N5O/c26-20(25-11-10-23-8-3-5-17(23)14-25)18-12-16(21-22-18)13-24-9-7-15-4-1-2-6-19(15)24/h1-2,4,6-7,9,12,17H,3,5,8,10-11,13-14H2,(H,21,22)
• InChIKey: SLXYVRFNCFIKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-indole
• IUPAC传统名: 1-[(5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2H-pyrazol-3-yl)methyl]indole
• 别名: 2-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.591402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5752765
• LogD (pH = 7.4): 1.1835822
• Log P: 2.0381403
• 摩尔折射率: 101.9798 cm^3
• 极化性: 39.49864 Å^3
• 极化表面积: 57.16 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3