N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 697425
• 分子式: C30H39N5O2
• 平均质量: 501.66296
• 单一同位素质量: 501.31037551
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H39N5O2/c1-22-8-5-13-28(23(22)2)35-17-15-34(16-18-35)21-24-9-6-10-25(20-24)37-19-7-14-31-30(36)29-26-11-3-4-12-27(26)32-33-29/h5-6,8-10,13,20H,3-4,7,11-12,14-19,21H2,1-2H3,(H,31,36)(H,32,33)
• InChIKey: FTWGBUBATBYOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.444629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7945926
• LogD (pH = 7.4): 4.509259
• Log P: 5.008406
• 摩尔折射率: 151.2477 cm^3
• 极化性: 56.51953 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.78
• LOG S: -7.41
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 9