propan-2-yl 4-chloro-3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]benzoate

• ChemBase编号: 818993
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: n1[nH]c2c(c1CNC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl)CCC2
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)OC(C)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21ClN4O3/c1-10(2)26-17(24)11-6-7-13(19)15(8-11)21-18(25)20-9-16-12-4-3-5-14(12)22-23-16/h6-8,10H,3-5,9H2,1-2H3,(H,22,23)(H2,20,21,25)
• InChIKey: YPCCELYZGVQXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-chloro-3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]benzoate
• IUPAC传统名: isopropyl 4-chloro-3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]benzoate
• 别名: isopropyl 4-chloro-3-({[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.978539
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.363787
• LogD (pH = 7.4): 3.3638873
• Log P: 3.3638995
• 摩尔折射率: 101.1824 cm^3
• 极化性: 37.441525 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.79
• LOG S: -5.18
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6