1-(4-methoxyphenyl)-6,6-dimethyl-N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 840773
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1n(ccc1)c1cnccc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cccn1c1cccnc1
• InChI: InChI=1S/C26H29N5O/c1-26(2)14-24(28-17-21-7-5-13-30(21)20-6-4-12-27-16-20)23-18-29-31(25(23)15-26)19-8-10-22(32-3)11-9-19/h4-13,16,18,24,28H,14-15,17H2,1-3H3
• InChIKey: YSEZRGQSHPNVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 1.2271925
• LogD (pH = 7.4): 3.1069224
• Log P: 4.188015
• 摩尔折射率: 137.4535 cm^3
• 极化性: 50.250553 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.49
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5