ethyl 5-({[1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 534501
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(C(=O)OCC)cc1)C(=O)N1CCCCC1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H30N4O4/c1-3-29-22(28)19-10-8-16(30-19)14-23-15-7-9-18-17(13-15)20(24-25(18)2)21(27)26-11-5-4-6-12-26/h8,10,15,23H,3-7,9,11-14H2,1-2H3
• InChIKey: POZWIMHOGKNILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-({[1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)-2-furoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2728714
• LogD (pH = 7.4): 1.4598408
• Log P: 2.1556485
• 摩尔折射率: 124.8734 cm^3
• 极化性: 42.843468 Å^3
• 极化表面积: 89.6 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: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.42
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5