1-methyl-5-[methyl(naphthalen-1-ylmethyl)amino]-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 373871
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c2c(ccc1)cccc2)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H35N5O2/c1-30(19-21-8-5-7-20-6-3-4-9-23(20)21)22-10-11-25-24(18-22)26(29-31(25)2)27(33)28-12-13-32-14-16-34-17-15-32/h3-9,22H,10-19H2,1-2H3,(H,28,33)
• InChIKey: HSGJRPPGWYZSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[methyl(naphthalen-1-ylmethyl)amino]-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[methyl(naphthalen-1-ylmethyl)amino]-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-[methyl(1-naphthylmethyl)amino]-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0025272
• LogD (pH = 7.4): 0.673414
• Log P: 2.9137423
• 摩尔折射率: 147.6309 cm^3
• 极化性: 53.07536 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.77
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7