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

• ChemBase编号: 415280
• 分子式: C23H21ClN4O
• 平均质量: 404.89204
• 单一同位素质量: 404.14038899
• SMILES: n1(c2c(cn1)C(NCc1oc(cc1)c1ccc(cc1)Cl)CCC2)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H21ClN4O/c24-17-9-7-16(8-10-17)22-12-11-18(29-22)14-26-20-4-3-5-21-19(20)15-27-28(21)23-6-1-2-13-25-23/h1-2,6-13,15,20,26H,3-5,14H2
• InChIKey: KHGMKINDJVTOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4726207
• LogD (pH = 7.4): 4.177749
• Log P: 4.703076
• 摩尔折射率: 114.8596 cm^3
• 极化性: 45.03811 Å^3
• 极化表面积: 55.88 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: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.22
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5