methyl 6-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 689327
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(c2c(cc(NC(=O)NCc3n[nH]c4c3CCC4)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H23N5O3/c1-27-19(26)24-9-3-4-12-10-13(7-8-17(12)24)21-18(25)20-11-16-14-5-2-6-15(14)22-23-16/h7-8,10H,2-6,9,11H2,1H3,(H,22,23)(H2,20,21,25)
• InChIKey: LNQLOPGCSDBOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-({[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}amino)-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.512498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1884072
• LogD (pH = 7.4): 2.188518
• Log P: 2.1885197
• 摩尔折射率: 102.698 cm^3
• 极化性: 37.788307 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.76
• LOG S: -4.25
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4