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

• ChemBase编号: 845777
• 分子式: C26H29N5
• 平均质量: 411.54196
• 单一同位素质量: 411.24229595
• SMILES: n1(c2c(cn1)C(NCc1n(c3ncccc3)ccc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1cccn1c1ccccn1
• InChI: InChI=1S/C26H29N5/c1-19-9-4-5-11-23(19)31-24-16-26(2,3)15-22(21(24)18-29-31)28-17-20-10-8-14-30(20)25-12-6-7-13-27-25/h4-14,18,22,28H,15-17H2,1-3H3
• InChIKey: RPCITCVJSRHDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(2-methylphenyl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(2-methylphenyl)-N-{[1-(2-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6979332
• LogD (pH = 7.4): 4.391824
• Log P: 5.453565
• 摩尔折射率: 136.345 cm^3
• 极化性: 48.836025 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.13
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5