methyl 3-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate

• ChemBase编号: 462745
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCC(=O)OC)C(=O)N(C)C
• Canonical SMILES: COC(=O)CCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C21H34N4O3/c1-24(2)21(27)20-17-13-16(22-12-11-19(26)28-3)9-10-18(17)25(23-20)14-15-7-5-4-6-8-15/h15-16,22H,4-14H2,1-3H3
• InChIKey: YVGPCRHCRHTBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: methyl N-{1-(cyclohexylmethyl)-3-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}-beta-alaninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8458282
• LogD (pH = 7.4): 0.5869557
• Log P: 2.21545
• 摩尔折射率: 120.3746 cm^3
• 极化性: 41.901222 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7