methyl 3-chloro-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}benzoate

• ChemBase编号: 418304
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1c(cc(C(=O)OC)cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H21ClN4O3/c1-23(10-16-12-5-3-4-6-14(12)21-22-16)18(25)20-15-8-7-11(9-13(15)19)17(24)26-2/h7-9H,3-6,10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: HIXGSBCUDGZEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 3-chloro-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}benzoate
• 别名: methyl 3-chloro-4-({[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.676233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.258649
• LogD (pH = 7.4): 3.258738
• Log P: 3.2587614
• 摩尔折射率: 101.5127 cm^3
• 极化性: 37.438374 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.37
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5