N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 656236
• 分子式: C30H35N3O4
• 平均质量: 501.6166
• 单一同位素质量: 501.26275662
• SMILES: c1(C(=O)N(Cc2cc(c(OC3Cc4c(C3)cccc4)cc2)OC)CC2OCCC2)[nH]nc2c1CCCC2
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1[nH]nc2c1CCCC2)CC1CCCO1
• InChI: InChI=1S/C30H35N3O4/c1-35-28-15-20(12-13-27(28)37-24-16-21-7-2-3-8-22(21)17-24)18-33(19-23-9-6-14-36-23)30(34)29-25-10-4-5-11-26(25)31-32-29/h2-3,7-8,12-13,15,23-24H,4-6,9-11,14,16-19H2,1H3,(H,31,32)
• InChIKey: UTMFMPRSTFMPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.304997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7620015
• LogD (pH = 7.4): 4.762049
• Log P: 4.762103
• 摩尔折射率: 143.6942 cm^3
• 极化性: 54.490337 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.01
• LOG S: -7.49
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7