N-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 535798
• 分子式: C22H21ClN6
• 平均质量: 404.89534
• 单一同位素质量: 404.15162238
• SMILES: n1(c2c(cn1)C(NCc1n(c3ncc(cc3)Cl)ccc1)CCC2)c1ncccc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H21ClN6/c23-16-9-10-21(26-13-16)28-12-4-5-17(28)14-25-19-6-3-7-20-18(19)15-27-29(20)22-8-1-2-11-24-22/h1-2,4-5,8-13,15,19,25H,3,6-7,14H2
• InChIKey: HGMOLFDSNSGELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6507424
• LogD (pH = 7.4): 3.3644402
• Log P: 4.3339076
• 摩尔折射率: 125.2415 cm^3
• 极化性: 43.630707 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.42
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5